Hit compounds identified in primary screen in DRLs
| Category . | Identifier . | Name . | Reported main target . | SMILES . |
|---|---|---|---|---|
| Kinases | RU-0422783 | Repotrectinib | ALK/ROS1/NTRK/Src/FAK | C[C@H]1CNC(=O)C2=C3N=C(N[C@H](C)C4=C(O1)C=CC(F)=C4)C=CN3N=C2 |
| RU-0423016 | Belizatinib (TSR-011) | ALK/TRK | CC(C)NC(=O)[C@H]1CC[C@@H](N2C3=CC(CN4CCC(C(C)(C)O)CC4)=CC=C3N/C2=N∖C(=O)C2=CC=C(F)C=C2)CC1 | |
| RU-0422947 | Selonsertib | ASK1 | CC(C)N1C=NN=C1C1=CC=CC(NC(=O)C2=CC(N3C=NC(C4CC4)=C3)=C(C)C=C2F)=N1 | |
| RU-0279700 | TAK-901 | Aurora | C1N(C)CCC(NC(C2=C(C)C3=C(C(C4=CC(S(CC)(=O)=O)=CC=C4)=C2)C2=C(N3)N=CC(C)=C2)=O)C1 | |
| RU-0279648 | PF 03814735 | Aurora | C12=C(C=C(NC3=NC(NC4CCC4)=C(C(F)(F)F)C=N3)C=C1)[C@H]1CC[C@@H]2N1C(CNC(C)=O)=O | |
| RU-0279397 | CYC116 | Aurora | C1(NC2=CC=C(N3CCOCC3)C=C2)=NC=CC(C2=C(C)N=C(N)S2)=N1 | |
| RU-0279317 | Danusertib | Aurora | C1([C@H](C(N2CC3=C(C2)C(NC(=O)C2=CC=C(N4CCN(C)CC4)C=C2)=NN3)=O)OC)=CC=CC=C1 | |
| RU-0279484 | Hesperadin | Aurora | C1(NS(CC)(=O)=O)=CC=C2C(=C1)/C(=C(∖C1=CC=CC=C1)NC1=CC=C(CN3CCCCC3)C=C1)C(=O)N2 | |
| RU-0279329 | Alisertib | Aurora | C1=CC=C(F)C(C2=NCC3=C(C4=C2C=C(Cl)C=C4)N=C(NC2=CC(OC)=C(C(O)=O)C=C2)N=C3)=C1OC | |
| RU-0423010 | Acalabrutinib | BTK | CC#CC(=O)N1CCC[C@H]1C1=NC(C2=CC=C(C(=O)NC3=NC=CC=C3)C=C2)=C2N1C=CN=C2N | |
| RU-0423027 | RN486 | BTK | CN1CCN(C2=CN=C(NC3=CC(C4=CC=CC(N5C=CC6=CC(C7CC7)=CC(F)=C6C5=O)=C4CO)=CN(C)C3=O)C=C2)CC1 | |
| RU-0422826 | ONO-4059 | BTK | NC1=C2N(C3=CC=C(OC4=CC=CC=C4)C=C3)C(=O)N(C3CCCN(C(=O)C=C)C3)C2=NC=N1 | |
| RU-0186817 | Amino purvalanol A | CDK | ClC1=CC(N)=CC(NC2=C3C(=NC(N[C@H](C(C)C)CO)=N2)N(C(C)C)C=N3)=C1 | |
| RU-0422987 | K03861 (AUZ454) | CDK | CN1CCN(CC2=CC=C(NC(=O)NC3=CC=C(OC4=NC(N)=NC=C4)C=C3)C=C2C(F)(F)F)CC1 | |
| RU-0186777 | (R)-DRF053 | CDK/CK1 | CC(C)N1C2=NC(N[C@H](CC)CO)=NC(NC3=CC(C4=NC=CC=C4)=CC=C3)=C2N=C1 | |
| RU-0279510 | AZD7762 | Chk1 | C1(F)=CC=CC(C2=CC(NC(N)=O)=C(C(N[C@@H]3CNCCC3)=O)S2)=C1 | |
| RU-0279783 | PF-477736 | Chk1 | C1=C(NC([C@@H](C2CCCCC2)N)=O)C=C2C3=C1C(=O)NN=CC3=C(C1=CN(C)N=C1)N2 | |
| RU-0186991 | PD 407824 | Chk1/Wee1 | O=C1NC(=O)C2=C3C(=CC(C4=CC=CC=C4)=C12)NC1=C3C=C(O)C=C1 | |
| RU-0423068 | PD0166285 | Chk1/Wee1 | CCN(CC)CCOC1=CC=C(NC2=NC3=C(C=N2)C=C(C2=C(Cl)C=CC=C2Cl)C(=O)N3C)C=C1 | |
| RU-0422703 | CC-115 | DNA-PK/TOR | CCN1C(=O)CNC2=NC=C(C3=C(C)N=C(C4=NNC=N4)C=C3)N=C12 | |
| RU-0279738 | TAE226 | FAK | C1(N2CCOCC2)=CC(OC)=C(NC2=NC(NC3=C(C(NC)=O)C=CC=C3)=C(Cl)C=N2)C=C1 | |
| RU-0279636 | PF-562271 | FAK | C1=NC(N(C)S(=O)(C)=O)=C(CNC2=C(C(F)(F)F)C=NC(NC3=CC=C4C(=C3)CC(=O)N4)=N2)C=C1 | |
| RU-0279535 | PF 573228 | FAK | N1C(=O)CCC2=C1C=CC(NC1=NC=C(C(F)(F)F)C(NCC3=CC=CC(S(=O)(=O)C)=C3)=N1)=C2 | |
| RU-0423060 | Defactinib | FAK/Pyk2 | CNC(=O)C1=CC=C(NC2=NC(NCC3=C(N(C)S(C)(=O)=O)N=CC=N3)=C(C(F)(F)F)C=N2)C=C1 | |
| RU-0279636 | PF-562271 | FAK/Pyk2 | C1=NC(N(C)S(=O)(C)=O)=C(CNC2=C(C(F)(F)F)C=NC(NC3=CC=C4C(=C3)CC(=O)N4)=N2)C=C1 | |
| RU-0279495 | TWS119 | GSK3 | C1=CC=C(OC2=NC=NC3=C2C=C(C2=CC=CC(N)=C2)N3)C=C1O | |
| RU-0422706 | TDZD-8 | GSK3 | CN1SC(=O)N(CC2=CC=CC=C2)C1=O | |
| RU-0423099 | DHE | IKKβ | [H][C@@]12CCC(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C | |
| RU-0187005 | IKK-16 | IκB kinase | O=C(C1=CC=C(NC2=NC=CC(C3=CC4=C(C=CC=C4)S3)=N2)C=C1)N1CCC(N2CCCC2)CC1 | |
| RU-0279613 | AZ 960 | JAK | C1=C(C#N)C(N[C@H](C2=CC=C(F)C=C2)C)=NC(NC2=NNC(C)=C2)=C1F | |
| RU-0279340 | AT9283 | JAK/Aurora | O=C(NC1=CNN=C1C1=NC2=C(C=CC(CN3CCOCC3)=C2)N1)NC1CC1 | |
| RU-0422917 | BMS-911543 | JAK/B-Raf | CCN1C(C(=O)N(C2CC2)C2CC2)=CC2=C1N=C(NC1=NN(C)C(C)=C1)C1=C2N(C)C=N1 | |
| RU-0279550 | Momelotinib | JAK1/2 | C1=C(N2CCOCC2)C=CC(NC2=NC=CC(C3=CC=C(C(NCC#N)=O)C=C3)=N2)=C1 | |
| RU-0422858 | Cerdulatinib | JAK1/JAK2/JAK3/TYK2 and Syk | Cl.CCS(=O)(=O)N1CCN(C2=CC=C(NC3=NC(NC4CC4)=C(C(N)=O)C=N3)C=C2)CC1 | |
| RU-0422774 | AZD 1480 | JAK2 | C[C@H](NC1=NC=C(Cl)C(NC2=NNC(C)=C2)=N1)C1=NC=C(F)C=N1 | |
| RU-0279667 | TG101209 | JAK2 | C1=C(S(NC(C)(C)C)(=O)=O)C=C(NC2=NC(NC3=CC=C(N4CCN(C)CC4)C=C3)=NC=C2C)C=C1 | |
| RU-0279611 | Gandotinib | JAK2 (V617F) | C1=C(CN2CCOCC2)C2=NC(C)=C(CC3=CC=C(Cl)C=C3F)N2N=C1NC1=CC(C)=NN1 | |
| RU-0186944 | BI 78D3 | JNK | O=C1NN=C(SC2=NC=C([N+]([O-])=O)S2)N1C1=CC=C2C(=C1)OCCO2 | |
| RU-0186854 | Halicin | JNK | NC1=NN=C(SC2=NC=C([N+]([O-])=O)S2)S1 | |
| RU-0422788 | GNE-7915 | LRRK2 | CCNC1=NC(NC2=CC(F)=C(C(=O)N3CCOCC3)C=C2OC)=NC=C1C(F)(F)F | |
| RU-0422765 | XMU MP 1 | MST 1/2 | CN1C2=C(SC=C2)C(=O)N(C)C2=CN=C(NC3=CC=C(S(N)(=O)=O)C=C3)N=C12 | |
| RU-0279719 | Torin 2 | mTOR | N1(C2=CC=CC(C(F)(F)F)=C2)C(=O)C=CC2=C1C1=CC(C3=CC=C(N)N=C3)=CC=C1N=C2 | |
| RU-0279624 | Torkinib | mTOR | N1=CN=C2C(=C1N)C(C1=CC3=C(N1)C=CC(O)=C3)=NN2C(C)C | |
| RU-0423121 | CCT196969 | pan-RAF/SRC/ LCK/p38 | CC(C)(C)C1=NN(C2=CC=CC=C2)C(NC(=O)NC2=CC=C(OC3=C4N=CC(=O)NC4=NC=C3)C=C2F)=C1 | |
| RU-0279460 | BX912 | PDK1 | N1(C(=O)NC2=CC=CC(NC3=NC=C(Br)C(NCCC4=CN=CN4)=N3)=C2)CCCC1 | |
| RU-0422754 | GNE-317 | PI3K | COC1(C2=C(C)C3=C(S2)C(N2CCOCC2)=NC(C2=CN=C(N)N=C2)=N3)COC1 | |
| RU-0422683 | PF-4989216 | PI3K | FC1=C(C2=C(C3=NC=NN3)SC(N3CCOCC3)=C2C#N)C=CC(C#N)=C1 | |
| RU-0422686 | AZD-8186 | PI3K | C[C@@H](NC1=CC(F)=CC(F)=C1)C1=CC(C(=O)N(C)C)=CC2=C1OC(N1CCOCC1)=CC2=O | |
| RU-0422905 | AZD8835 | PI3K | CCN1N=C(C2CCN(C(=O)CCO)CC2)N=C1C1=CN=C(N)C(C2=NN=C(C(C)(C)C)O2)=N1 | |
| RU-0422937 | AMG 319 | PI3K | C[C@H](NC1=C2N=CNC2=NC=N1)C1=C(C2=CC=CC=N2)N=C2C=C(F)C=CC2=C1 | |
| RU-0422939 | Taselisib | PI3K | CC(C)N1N=C(C)N=C1C1=CN2CCOC3=CC(C4=CN(C(C)(C)C(N)=O)N=C4)=CC=C3C2=N1 | |
| RU-0423198 | Pilaralisib | PI3K | COC1=CC(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)=C(Cl)C=C1 | |
| RU-0422980 | HS-173 | PI3K | CCOC(=O)C1=CN=C2C=CC(C3=CN=CC(NS(=O)(=O)C4=CC=CC=C4)=C3)=CN12 | |
| RU-0279862 | Duvelisib | PI3K | C1=CC=C2C(=C1Cl)C(=O)N(C1=CC=CC=C1)C([C@H](C)NC1=NC=NC3=C1N=CN3)=C2 | |
| RU-0279633 | PP121 | PI3K | C1(C2=NN(C3CCCC3)C3=C2C(N)=NC=N3)=CN=C2C(=C1)C=CN2 | |
| RU-0279699 | Apitolisib | PI3K | C1(C2=NC(N3CCOCC3)=C3C(=N2)C(C)=C(CN2CCN(C([C@@H](O)C)=O)CC2)S3)=CN=C(N)N=C1 | |
| RU-0279314 | Pictilisib | PI3K | C1(C2=NC(N3CCOCC3)=C3C(=N2)C=C(CN2CCN(S(=O)(=O)C)CC2)S3)=CC=CC2=C1C=NN2 | |
| RU-0279604 | Idelalisib | PI3K | C1=CC=C2C(=C1F)C(=O)N(C1=CC=CC=C1)C([C@@H](NC1=C3C(=NC=N1)NC=N3)CC)=N2 | |
| RU-0279614 | PIK-294 | PI3K | N1=CN=C2C(=C1N)C(C1=CC(O)=CC=C1)=NN2CC1=NC2=C(C(=O)N1C1=C(C)C=CC=C1)C(C)=CC=C2 | |
| RU-0422645 | SF2523r | PI3K/mTOR | O=C1C=C(N2CCOCC2)OC2=C1SC=C2C1=CC=C2OCCOC2=C1 | |
| RU-0279707 | Omipalisib | PI3K/mTOR | C1(S(=O)(=O)NC2=CC(C3=CC=C4N=CC=C(C5=CC=NN=C5)C4=C3)=CN=C2OC)=CC=C(F)C=C1F | |
| RU-0422677 | VS-5584 (SB2343) | PI3K/mTOR | CC(C)N1C(C)=NC2=C1N=C(N1CCOCC1)N=C2C1=CN=C(N)N=C1 | |
| RU-0422721 | Samotolisib | PI3K/mTOR | CO[C@@H](C)CN1C(=O)N(C)C2=C1C1=CC(C3=CC(C(C)(C)O)=CN=C3)=CC=C1N=C2 | |
| RU-0279660 | PF-04691502 | PI3K/mTOR | N1=C(N)N=C2C(=C1C)C=C(C1=CC=C(OC)N=C1)C(=O)N2[C@H]1CC[C@H](OCCO)CC1 | |
| RU-0422702 | GDC-0326 | PI3Kα | CC(C)N1N=CN=C1C1=CN2CCOC3=CC(O[C@@H](C)C(N)=O)=CC=C3C2=N1 | |
| RU-0422620 | AS-252424 | PI3Kγ | OC1=C(C2=CC=C(/C=C3∖SC(=O)NC3=O)O2)C=CC(F)=C1 | |
| RU-0423072 | GSK2292767 | PI3Kδ | COC1=C(NS(C)(=O)=O)C=C(C2=CC3=C(C=NN3)C(C3=NC=C(CN4C[C@H](C)O[C@H](C)C4)O3)=C2)C=N1 | |
| RU-0422921 | Go6976 (PD406976) | PKC | CN1C2=C(C=CC=C2)C2=C1C1=C(C3=C2C(=O)NC3)C2=C(C=CC=C2)N1CCC#N | |
| RU-0186834 | GF 109203X | PKC | CN(C)CCCN1C=C(C2=C(C3=CNC4=C3C=CC=C4)C(=O)NC2=O)C2=C1C=CC=C2 | |
| RU-0279747 | Sotrastaurin | PKC | N1C(=O)C(C2=CNC3=C2C=CC=C3)=C(C2=C3C=CC=CC3=NC(N3CCN(C)CC3)=N2)C1=O | |
| RU-0279733 | Go 6983 | PKC | C1(OC)=CC=C2C(=C1)C(C1=C(C3=CNC4=C3C=CC=C4)C(=O)NC1=O)=CN2CCCN(C)C | |
| RU-0423146 | Midostaurin | PKC, VEGFR2, c-kit, PDGFR, FLT3 | [H][C@]12C[C@@H](N(C)C(=O)C3=CC=CC=C3)[C@@H](OC)[C@](C)(O1)N1C3=C(C=CC=C3)C3=C4CNC(=O)C4=C4C5=C(C=CC=C5)N2C4=C13 | |
| RU-0422845 | Necrostatin-5 | RIP-3 | CC(C)S(=O)(=O)C1=CC=C2N=CC=C(NC3=CC4=C(SC=N4)C=C3)C2=C1 | |
| RU-0279739 | BI-D1870 | RSK1/2/3/4 | C1(O)=C(F)C=C(NC2=NC3=C(C=N2)N(C)C(=O)C(C)N3CCC(C)C)C=C1F | |
| RU-0186931 | PP2 | Src | CC(C)(C)N1N=C(C2=CC=C(Cl)C=C2)C2=C1N=CN=C2N | |
| RU-0186768 | PP1 | Src | CC1=CC=C(C2=NN(C(C)(C)C)C3=NC=NC(N)=C23)C=C1 | |
| RU-0279332 | Bosutinib | Src/Abl | N1=CC(C#N)=C(NC2=CC(OC)=C(Cl)C=C2Cl)C2=CC(OC)=C(OCCCN3CCN(C)CC3)C=C12 | |
| RU-0161884 | Dasatinib | Src/Abl | CC1=NC(NC2=NC=C(C(=O)NC3=C(C)C=CC=C3Cl)S2)=CC(N2CCN(CCO)CC2)=N1 | |
| RU-0422778 | RO9021 | Syk | CC1=CC=C(NC2=C(C(N)=O)N=NC(N[C@@H]3CCCC[C@@H]3N)=C2)N=C1C | |
| RU-0279519 | R406 | Syk | C1(OC)=C(OC)C=C(NC2=NC(NC3=NC4=C(C=C3)OC(C)(C)C(=O)N4)=C(F)C=N2)C=C1OC | |
| RU-0422901 | BAY 61-3606 | Syk | Cl.Cl.COC1=CC=C(C2=CC3=NC=CN3C(NC3=NC=CC=C3C(N)=O)=N2)C=C1OC | |
| RU-0423025 | MRT67307 | TBK1, MARK1-4, IKKε, NUAK1 | O=C(C1CCC1)NCCCNC1=NC(NC2=CC(CN3CCOCC3)=CC=C2)=NC=C1C1CC1 | |
| RU-0422916 | NCB-0846 | TNIK | O[C@H]1CC[C@@H](OC2=CC=CC3=C2N=C(NC2=CC=C4N=CNC4=C2)N=C3)CC1 | |
| RU-0422814 | XMD16-5 | TNK2 | CN1C2=C(C=CC=C2)C(=O)NC2=C1N=C(NC1=CC=C(N3CCC(O)CC3)C=C1)N=C2 | |
| RU-0422810 | OTS514 | TOPK | Cl.C[C@@H](CN)C1=CC=C(C2=C3C4=C(SC=C4)C(=O)NC3=C(C)C=C2O)C=C1 | |
| RU-0280020 | AZ-23 | TRK | C1(N[C@@H](C)C2=NC=C(F)C=C2)=NC=C(Cl)C(NC2=NNC(OC(C)C)=C2)=N1 | |
| Receptors | RU-0186853 | BNTX | δ₁-opioid | O=C1/C(=C/C2=CC=CC=C2)C[C@@]2(O)C3CC4=C5C(=C(O)C=C4)O[C@@H]1[C@]52CCN3CC1CC1 |
| RU-0423089 | Tirofiban | (GP) IIb/IIIA | O.Cl.CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O | |
| RU-0279754 | NVP-BVU972 | c-Met | C1=CC2=NC=C(CC3=CC=C4C(=C3)C=CC=N4)N2N=C1C1=CN(C)N=C1 | |
| RU-0423074 | AMG 337 | c-Met | COCCOC1=CC2=C(C=CN([C@H](C)C3=NN=C4N3C=C(C3=CN(C)N=C3)C=C4F)C2=O)N=C1 | |
| RU-0423065 | Poziotinib | EGFR | COC1=CC2=C(C=C1OC1CCN(C(=O)C=C)CC1)C(NC1=CC=C(Cl)C(Cl)=C1F)=NC=N2 | |
| RU-0423002 | Naquotinib | EGFR | [H][C@@]1(OC2=NC(NC3=CC=C(N4CCC(N5CCN(C)CC5)CC4)C=C3)=C(C(N)=O)N=C2CC)CCN(C(=O)C=C)C1 | |
| RU-0422995 | LY2874455 | FGFR | C[C@@H](OC1=CC=C2NN=C(/C=C/C3=CN(CCO)N=C3)C2=C1)C1=C(Cl)C=NC=C1Cl | |
| RU-0186883 | PD 161570 | FGFR | ClC1=CC=CC(Cl)=C1C1=CC2=CN=C(NCCCCN(CC)CC)N=C2N=C1NC(NC(C)(C)C)=O | |
| RU-0423024 | Gilteritinib | FLT3 and AXL | CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1 | |
| RU-0001947 | 4431-00-9 | IGFR | C1(C(=O)O)=C/C(=C(∖C2=CC=C(O)C(C(=O)O)=C2)C2=CC(C(=O)O)=C(O)C=C2)C=CC1=O | |
| RU-0001676 | 2-APB | IP3 | NCCOB(C1=CC=CC=C1)C1=CC=CC=C1 | |
| RU-0423017 | BMS 536924 | IR and IGF1R | CC1=C2N=C(C3=C(NC[C@@H](O)C4=CC=CC(Cl)=C4)C=CNC3=O)NC2=CC(N2CCOCC2)=C1 | |
| RU-0423226 | MGCD-265 | Met, FLT-1, FLT-4, FK-1, RON | CN1C=NC(C2=CC3=NC=CC(OC4=CC=C(NC(=S)NC(=O)CC5=CC=CC=C5)C=C4F)=C3S2)=C1 | |
| RU-0279409 | Tivozanib | VEGFR | C1(OC2=CC=NC3=C2C=C(OC)C(OC)=C3)=CC=C(NC(=O)NC2=NOC(C)=C2)C(Cl)=C1 | |
| RU-0422989 | IMR-1 | Notch | CCOC(=O)COC1=CC=C(/C=C2∖SC(=S)NC2=O)C=C1OC | |
| Others | RU-0422866 | PD 151746 | Calpain | OC(=O)/C(S)=C/C1=CNC2=CC=C(F)C=C12 |
| RU-0000876 | Menadione | Cdc25 | C12=C(C(=O)C=C(C)C1=O)C=CC=C2 | |
| RU-0423108 | WS3 | EBP1 | CN1CCN(CC2=C(C(F)(F)F)C=C(NC(=O)NC3=CC=C(OC4=CC(NC(=O)C5CC5)=NC=N4)C=C3)C=C2)CC1 | |
| RU-0423081 | WS26 | EBP1 | CN1CCN(CC2=C(C(F)(F)F)C=C(NC(=O)CC3=CC=C(OC4=CC(NC(=O)C5CC5)=NC=N4)C=C3)C=C2)CC1 | |
| RU-0422897 | SBI-0640756 | eIF4G1 | FC1=CC(/C=C/C(=O)C2=C(C3=CC=CC=C3)C3=C(NC2=O)C=CC(Cl)=C3)=CN=C1 | |
| RU-0279914 | Edoxaban | Factor Xa | C(C(NC1=CC=C(Cl)C=N1)=O)(N[C@@H]1[C@H](NC(C2=NC3=C(S2)CN(C)CC3)=O)C[C@@H](C(N(C)C)=O)CC1)=O | |
| RU-0279505 | Apixaban | Factor Xa | N1=C(C(N)=O)C2=C(N1C1=CC=C(OC)C=C1)C(=O)N(C1=CC=C(N3C(=O)CCCC3)C=C1)CC2 | |
| RU-0423020 | 4μ8C | IRE1α | CC1=CC(=O)OC2=C(C=O)C(O)=CC=C12 | |
| RU-0177693 | (R)-Shikonin | PTEN | C12=C(O)C=CC(O)=C1C(=O)C=C([C@@H](CC=C(C)C)O)C2=O | |
| RU-0279768 | WP1066 | STAT3 | C(/C(=C/C1=NC(Br)=CC=C1)C#N)(=O)N[C@@H](C)C1=CC=CC=C1 | |
| RU-0279937 | Stattic | STAT3 | C1([N+](=O)[O-])=CC=C2C(=C1)S(=O)(=O)C=C2 | |
| RU-0422633 | MCB-613 | Steroid receptor coactivator | CCC1C/C(=C∖C2=CC=CN=C2)C(=O)/C(=C/C2=CN=CC=C2)C1 | |
| RU-0162051 | Levosimendan | Troponin C | C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1 | |
| Phosphodiesterases | RU-0162129 | Anagrelide | PDE | ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl |
| RU-0279503 | Pimobendan | PDE | C1=C2C(=CC=C1C1=NNC(=O)CC1C)NC(C1=CC=C(OC)C=C1)=N2 | |
| RU-0000311 | Papaverine | PDE | COC1=CC=C(CC2=C3C=C(OC)C(OC)=CC3=CC=N2)C=C1OC | |
| RU-0000724 | Cilostazol | PDE | N1(C2CCCCC2)N=NN=C1CCCCOC1=CC2=C(NC(=O)CC2)C=C1 | |
| RU-0083889 | Milrinone | PDE | C1(C#N)=CC(C2=CC=NC=C2)=C(C)NC1=O | |
| RU-0083815 | Zardaverine | PDE | N1=C(C2=CC=C(OC(F)F)C(OC)=C2)C=CC(=O)N1 | |
| RU-0001059 | IBMX | PDE | CC(C)CN1C2=C(N=CN2)C(=O)N(C)C1=O | |
| Ubiquitin pathway | RU-0423041 | b-AP15 | DUB (Ub-AMC) | [O-][N+](=O)C1=CC=C(/C=C2∖CN(C(=O)C=C)C/C(=C∖C3=CC=C([N+]([O-])=O)C=C3)C2=O)C=C1 |
| RU-0279930 | PR 619 | DUB | C1(SC#N)=C(N)N=C(N)C(SC#N)=C1 | |
| RU-0279626 | Degrasyn (WP1130) | DUB | C1(Br)=CC=CC(/C=C(/C(N[C@H](C2=CC=CC=C2)CCC)=O)C#N)=N1 | |
| RU-0423097 | VLX1570 | DUB (USP14) | [O-][N+](=O)C1=CC(/C=C2∖CN(C(=O)C=C)CC/C(=C∖C3=CC([N+]([O-])=O)=C(F)C=C3)C2=O) = CC=C1F | |
| RU-0279909 | NSC 697923 | E2 ubiquitin ligase (UBE2N) | C1=C(S(C2=CC=C([N+](=O)[O-])O2)(=O)=O)C=CC(C)=C1 | |
| RU-0280039 | SMER 3 | E3 ubiquitin ligase | C12 = NON=C1N=C1C(=N2)C(=O)C2=C1C=CC=C2 |
| Category . | Identifier . | Name . | Reported main target . | SMILES . |
|---|---|---|---|---|
| Kinases | RU-0422783 | Repotrectinib | ALK/ROS1/NTRK/Src/FAK | C[C@H]1CNC(=O)C2=C3N=C(N[C@H](C)C4=C(O1)C=CC(F)=C4)C=CN3N=C2 |
| RU-0423016 | Belizatinib (TSR-011) | ALK/TRK | CC(C)NC(=O)[C@H]1CC[C@@H](N2C3=CC(CN4CCC(C(C)(C)O)CC4)=CC=C3N/C2=N∖C(=O)C2=CC=C(F)C=C2)CC1 | |
| RU-0422947 | Selonsertib | ASK1 | CC(C)N1C=NN=C1C1=CC=CC(NC(=O)C2=CC(N3C=NC(C4CC4)=C3)=C(C)C=C2F)=N1 | |
| RU-0279700 | TAK-901 | Aurora | C1N(C)CCC(NC(C2=C(C)C3=C(C(C4=CC(S(CC)(=O)=O)=CC=C4)=C2)C2=C(N3)N=CC(C)=C2)=O)C1 | |
| RU-0279648 | PF 03814735 | Aurora | C12=C(C=C(NC3=NC(NC4CCC4)=C(C(F)(F)F)C=N3)C=C1)[C@H]1CC[C@@H]2N1C(CNC(C)=O)=O | |
| RU-0279397 | CYC116 | Aurora | C1(NC2=CC=C(N3CCOCC3)C=C2)=NC=CC(C2=C(C)N=C(N)S2)=N1 | |
| RU-0279317 | Danusertib | Aurora | C1([C@H](C(N2CC3=C(C2)C(NC(=O)C2=CC=C(N4CCN(C)CC4)C=C2)=NN3)=O)OC)=CC=CC=C1 | |
| RU-0279484 | Hesperadin | Aurora | C1(NS(CC)(=O)=O)=CC=C2C(=C1)/C(=C(∖C1=CC=CC=C1)NC1=CC=C(CN3CCCCC3)C=C1)C(=O)N2 | |
| RU-0279329 | Alisertib | Aurora | C1=CC=C(F)C(C2=NCC3=C(C4=C2C=C(Cl)C=C4)N=C(NC2=CC(OC)=C(C(O)=O)C=C2)N=C3)=C1OC | |
| RU-0423010 | Acalabrutinib | BTK | CC#CC(=O)N1CCC[C@H]1C1=NC(C2=CC=C(C(=O)NC3=NC=CC=C3)C=C2)=C2N1C=CN=C2N | |
| RU-0423027 | RN486 | BTK | CN1CCN(C2=CN=C(NC3=CC(C4=CC=CC(N5C=CC6=CC(C7CC7)=CC(F)=C6C5=O)=C4CO)=CN(C)C3=O)C=C2)CC1 | |
| RU-0422826 | ONO-4059 | BTK | NC1=C2N(C3=CC=C(OC4=CC=CC=C4)C=C3)C(=O)N(C3CCCN(C(=O)C=C)C3)C2=NC=N1 | |
| RU-0186817 | Amino purvalanol A | CDK | ClC1=CC(N)=CC(NC2=C3C(=NC(N[C@H](C(C)C)CO)=N2)N(C(C)C)C=N3)=C1 | |
| RU-0422987 | K03861 (AUZ454) | CDK | CN1CCN(CC2=CC=C(NC(=O)NC3=CC=C(OC4=NC(N)=NC=C4)C=C3)C=C2C(F)(F)F)CC1 | |
| RU-0186777 | (R)-DRF053 | CDK/CK1 | CC(C)N1C2=NC(N[C@H](CC)CO)=NC(NC3=CC(C4=NC=CC=C4)=CC=C3)=C2N=C1 | |
| RU-0279510 | AZD7762 | Chk1 | C1(F)=CC=CC(C2=CC(NC(N)=O)=C(C(N[C@@H]3CNCCC3)=O)S2)=C1 | |
| RU-0279783 | PF-477736 | Chk1 | C1=C(NC([C@@H](C2CCCCC2)N)=O)C=C2C3=C1C(=O)NN=CC3=C(C1=CN(C)N=C1)N2 | |
| RU-0186991 | PD 407824 | Chk1/Wee1 | O=C1NC(=O)C2=C3C(=CC(C4=CC=CC=C4)=C12)NC1=C3C=C(O)C=C1 | |
| RU-0423068 | PD0166285 | Chk1/Wee1 | CCN(CC)CCOC1=CC=C(NC2=NC3=C(C=N2)C=C(C2=C(Cl)C=CC=C2Cl)C(=O)N3C)C=C1 | |
| RU-0422703 | CC-115 | DNA-PK/TOR | CCN1C(=O)CNC2=NC=C(C3=C(C)N=C(C4=NNC=N4)C=C3)N=C12 | |
| RU-0279738 | TAE226 | FAK | C1(N2CCOCC2)=CC(OC)=C(NC2=NC(NC3=C(C(NC)=O)C=CC=C3)=C(Cl)C=N2)C=C1 | |
| RU-0279636 | PF-562271 | FAK | C1=NC(N(C)S(=O)(C)=O)=C(CNC2=C(C(F)(F)F)C=NC(NC3=CC=C4C(=C3)CC(=O)N4)=N2)C=C1 | |
| RU-0279535 | PF 573228 | FAK | N1C(=O)CCC2=C1C=CC(NC1=NC=C(C(F)(F)F)C(NCC3=CC=CC(S(=O)(=O)C)=C3)=N1)=C2 | |
| RU-0423060 | Defactinib | FAK/Pyk2 | CNC(=O)C1=CC=C(NC2=NC(NCC3=C(N(C)S(C)(=O)=O)N=CC=N3)=C(C(F)(F)F)C=N2)C=C1 | |
| RU-0279636 | PF-562271 | FAK/Pyk2 | C1=NC(N(C)S(=O)(C)=O)=C(CNC2=C(C(F)(F)F)C=NC(NC3=CC=C4C(=C3)CC(=O)N4)=N2)C=C1 | |
| RU-0279495 | TWS119 | GSK3 | C1=CC=C(OC2=NC=NC3=C2C=C(C2=CC=CC(N)=C2)N3)C=C1O | |
| RU-0422706 | TDZD-8 | GSK3 | CN1SC(=O)N(CC2=CC=CC=C2)C1=O | |
| RU-0423099 | DHE | IKKβ | [H][C@@]12CCC(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C | |
| RU-0187005 | IKK-16 | IκB kinase | O=C(C1=CC=C(NC2=NC=CC(C3=CC4=C(C=CC=C4)S3)=N2)C=C1)N1CCC(N2CCCC2)CC1 | |
| RU-0279613 | AZ 960 | JAK | C1=C(C#N)C(N[C@H](C2=CC=C(F)C=C2)C)=NC(NC2=NNC(C)=C2)=C1F | |
| RU-0279340 | AT9283 | JAK/Aurora | O=C(NC1=CNN=C1C1=NC2=C(C=CC(CN3CCOCC3)=C2)N1)NC1CC1 | |
| RU-0422917 | BMS-911543 | JAK/B-Raf | CCN1C(C(=O)N(C2CC2)C2CC2)=CC2=C1N=C(NC1=NN(C)C(C)=C1)C1=C2N(C)C=N1 | |
| RU-0279550 | Momelotinib | JAK1/2 | C1=C(N2CCOCC2)C=CC(NC2=NC=CC(C3=CC=C(C(NCC#N)=O)C=C3)=N2)=C1 | |
| RU-0422858 | Cerdulatinib | JAK1/JAK2/JAK3/TYK2 and Syk | Cl.CCS(=O)(=O)N1CCN(C2=CC=C(NC3=NC(NC4CC4)=C(C(N)=O)C=N3)C=C2)CC1 | |
| RU-0422774 | AZD 1480 | JAK2 | C[C@H](NC1=NC=C(Cl)C(NC2=NNC(C)=C2)=N1)C1=NC=C(F)C=N1 | |
| RU-0279667 | TG101209 | JAK2 | C1=C(S(NC(C)(C)C)(=O)=O)C=C(NC2=NC(NC3=CC=C(N4CCN(C)CC4)C=C3)=NC=C2C)C=C1 | |
| RU-0279611 | Gandotinib | JAK2 (V617F) | C1=C(CN2CCOCC2)C2=NC(C)=C(CC3=CC=C(Cl)C=C3F)N2N=C1NC1=CC(C)=NN1 | |
| RU-0186944 | BI 78D3 | JNK | O=C1NN=C(SC2=NC=C([N+]([O-])=O)S2)N1C1=CC=C2C(=C1)OCCO2 | |
| RU-0186854 | Halicin | JNK | NC1=NN=C(SC2=NC=C([N+]([O-])=O)S2)S1 | |
| RU-0422788 | GNE-7915 | LRRK2 | CCNC1=NC(NC2=CC(F)=C(C(=O)N3CCOCC3)C=C2OC)=NC=C1C(F)(F)F | |
| RU-0422765 | XMU MP 1 | MST 1/2 | CN1C2=C(SC=C2)C(=O)N(C)C2=CN=C(NC3=CC=C(S(N)(=O)=O)C=C3)N=C12 | |
| RU-0279719 | Torin 2 | mTOR | N1(C2=CC=CC(C(F)(F)F)=C2)C(=O)C=CC2=C1C1=CC(C3=CC=C(N)N=C3)=CC=C1N=C2 | |
| RU-0279624 | Torkinib | mTOR | N1=CN=C2C(=C1N)C(C1=CC3=C(N1)C=CC(O)=C3)=NN2C(C)C | |
| RU-0423121 | CCT196969 | pan-RAF/SRC/ LCK/p38 | CC(C)(C)C1=NN(C2=CC=CC=C2)C(NC(=O)NC2=CC=C(OC3=C4N=CC(=O)NC4=NC=C3)C=C2F)=C1 | |
| RU-0279460 | BX912 | PDK1 | N1(C(=O)NC2=CC=CC(NC3=NC=C(Br)C(NCCC4=CN=CN4)=N3)=C2)CCCC1 | |
| RU-0422754 | GNE-317 | PI3K | COC1(C2=C(C)C3=C(S2)C(N2CCOCC2)=NC(C2=CN=C(N)N=C2)=N3)COC1 | |
| RU-0422683 | PF-4989216 | PI3K | FC1=C(C2=C(C3=NC=NN3)SC(N3CCOCC3)=C2C#N)C=CC(C#N)=C1 | |
| RU-0422686 | AZD-8186 | PI3K | C[C@@H](NC1=CC(F)=CC(F)=C1)C1=CC(C(=O)N(C)C)=CC2=C1OC(N1CCOCC1)=CC2=O | |
| RU-0422905 | AZD8835 | PI3K | CCN1N=C(C2CCN(C(=O)CCO)CC2)N=C1C1=CN=C(N)C(C2=NN=C(C(C)(C)C)O2)=N1 | |
| RU-0422937 | AMG 319 | PI3K | C[C@H](NC1=C2N=CNC2=NC=N1)C1=C(C2=CC=CC=N2)N=C2C=C(F)C=CC2=C1 | |
| RU-0422939 | Taselisib | PI3K | CC(C)N1N=C(C)N=C1C1=CN2CCOC3=CC(C4=CN(C(C)(C)C(N)=O)N=C4)=CC=C3C2=N1 | |
| RU-0423198 | Pilaralisib | PI3K | COC1=CC(NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C2=CC=CC(NC(=O)C(C)(C)N)=C2)=C(Cl)C=C1 | |
| RU-0422980 | HS-173 | PI3K | CCOC(=O)C1=CN=C2C=CC(C3=CN=CC(NS(=O)(=O)C4=CC=CC=C4)=C3)=CN12 | |
| RU-0279862 | Duvelisib | PI3K | C1=CC=C2C(=C1Cl)C(=O)N(C1=CC=CC=C1)C([C@H](C)NC1=NC=NC3=C1N=CN3)=C2 | |
| RU-0279633 | PP121 | PI3K | C1(C2=NN(C3CCCC3)C3=C2C(N)=NC=N3)=CN=C2C(=C1)C=CN2 | |
| RU-0279699 | Apitolisib | PI3K | C1(C2=NC(N3CCOCC3)=C3C(=N2)C(C)=C(CN2CCN(C([C@@H](O)C)=O)CC2)S3)=CN=C(N)N=C1 | |
| RU-0279314 | Pictilisib | PI3K | C1(C2=NC(N3CCOCC3)=C3C(=N2)C=C(CN2CCN(S(=O)(=O)C)CC2)S3)=CC=CC2=C1C=NN2 | |
| RU-0279604 | Idelalisib | PI3K | C1=CC=C2C(=C1F)C(=O)N(C1=CC=CC=C1)C([C@@H](NC1=C3C(=NC=N1)NC=N3)CC)=N2 | |
| RU-0279614 | PIK-294 | PI3K | N1=CN=C2C(=C1N)C(C1=CC(O)=CC=C1)=NN2CC1=NC2=C(C(=O)N1C1=C(C)C=CC=C1)C(C)=CC=C2 | |
| RU-0422645 | SF2523r | PI3K/mTOR | O=C1C=C(N2CCOCC2)OC2=C1SC=C2C1=CC=C2OCCOC2=C1 | |
| RU-0279707 | Omipalisib | PI3K/mTOR | C1(S(=O)(=O)NC2=CC(C3=CC=C4N=CC=C(C5=CC=NN=C5)C4=C3)=CN=C2OC)=CC=C(F)C=C1F | |
| RU-0422677 | VS-5584 (SB2343) | PI3K/mTOR | CC(C)N1C(C)=NC2=C1N=C(N1CCOCC1)N=C2C1=CN=C(N)N=C1 | |
| RU-0422721 | Samotolisib | PI3K/mTOR | CO[C@@H](C)CN1C(=O)N(C)C2=C1C1=CC(C3=CC(C(C)(C)O)=CN=C3)=CC=C1N=C2 | |
| RU-0279660 | PF-04691502 | PI3K/mTOR | N1=C(N)N=C2C(=C1C)C=C(C1=CC=C(OC)N=C1)C(=O)N2[C@H]1CC[C@H](OCCO)CC1 | |
| RU-0422702 | GDC-0326 | PI3Kα | CC(C)N1N=CN=C1C1=CN2CCOC3=CC(O[C@@H](C)C(N)=O)=CC=C3C2=N1 | |
| RU-0422620 | AS-252424 | PI3Kγ | OC1=C(C2=CC=C(/C=C3∖SC(=O)NC3=O)O2)C=CC(F)=C1 | |
| RU-0423072 | GSK2292767 | PI3Kδ | COC1=C(NS(C)(=O)=O)C=C(C2=CC3=C(C=NN3)C(C3=NC=C(CN4C[C@H](C)O[C@H](C)C4)O3)=C2)C=N1 | |
| RU-0422921 | Go6976 (PD406976) | PKC | CN1C2=C(C=CC=C2)C2=C1C1=C(C3=C2C(=O)NC3)C2=C(C=CC=C2)N1CCC#N | |
| RU-0186834 | GF 109203X | PKC | CN(C)CCCN1C=C(C2=C(C3=CNC4=C3C=CC=C4)C(=O)NC2=O)C2=C1C=CC=C2 | |
| RU-0279747 | Sotrastaurin | PKC | N1C(=O)C(C2=CNC3=C2C=CC=C3)=C(C2=C3C=CC=CC3=NC(N3CCN(C)CC3)=N2)C1=O | |
| RU-0279733 | Go 6983 | PKC | C1(OC)=CC=C2C(=C1)C(C1=C(C3=CNC4=C3C=CC=C4)C(=O)NC1=O)=CN2CCCN(C)C | |
| RU-0423146 | Midostaurin | PKC, VEGFR2, c-kit, PDGFR, FLT3 | [H][C@]12C[C@@H](N(C)C(=O)C3=CC=CC=C3)[C@@H](OC)[C@](C)(O1)N1C3=C(C=CC=C3)C3=C4CNC(=O)C4=C4C5=C(C=CC=C5)N2C4=C13 | |
| RU-0422845 | Necrostatin-5 | RIP-3 | CC(C)S(=O)(=O)C1=CC=C2N=CC=C(NC3=CC4=C(SC=N4)C=C3)C2=C1 | |
| RU-0279739 | BI-D1870 | RSK1/2/3/4 | C1(O)=C(F)C=C(NC2=NC3=C(C=N2)N(C)C(=O)C(C)N3CCC(C)C)C=C1F | |
| RU-0186931 | PP2 | Src | CC(C)(C)N1N=C(C2=CC=C(Cl)C=C2)C2=C1N=CN=C2N | |
| RU-0186768 | PP1 | Src | CC1=CC=C(C2=NN(C(C)(C)C)C3=NC=NC(N)=C23)C=C1 | |
| RU-0279332 | Bosutinib | Src/Abl | N1=CC(C#N)=C(NC2=CC(OC)=C(Cl)C=C2Cl)C2=CC(OC)=C(OCCCN3CCN(C)CC3)C=C12 | |
| RU-0161884 | Dasatinib | Src/Abl | CC1=NC(NC2=NC=C(C(=O)NC3=C(C)C=CC=C3Cl)S2)=CC(N2CCN(CCO)CC2)=N1 | |
| RU-0422778 | RO9021 | Syk | CC1=CC=C(NC2=C(C(N)=O)N=NC(N[C@@H]3CCCC[C@@H]3N)=C2)N=C1C | |
| RU-0279519 | R406 | Syk | C1(OC)=C(OC)C=C(NC2=NC(NC3=NC4=C(C=C3)OC(C)(C)C(=O)N4)=C(F)C=N2)C=C1OC | |
| RU-0422901 | BAY 61-3606 | Syk | Cl.Cl.COC1=CC=C(C2=CC3=NC=CN3C(NC3=NC=CC=C3C(N)=O)=N2)C=C1OC | |
| RU-0423025 | MRT67307 | TBK1, MARK1-4, IKKε, NUAK1 | O=C(C1CCC1)NCCCNC1=NC(NC2=CC(CN3CCOCC3)=CC=C2)=NC=C1C1CC1 | |
| RU-0422916 | NCB-0846 | TNIK | O[C@H]1CC[C@@H](OC2=CC=CC3=C2N=C(NC2=CC=C4N=CNC4=C2)N=C3)CC1 | |
| RU-0422814 | XMD16-5 | TNK2 | CN1C2=C(C=CC=C2)C(=O)NC2=C1N=C(NC1=CC=C(N3CCC(O)CC3)C=C1)N=C2 | |
| RU-0422810 | OTS514 | TOPK | Cl.C[C@@H](CN)C1=CC=C(C2=C3C4=C(SC=C4)C(=O)NC3=C(C)C=C2O)C=C1 | |
| RU-0280020 | AZ-23 | TRK | C1(N[C@@H](C)C2=NC=C(F)C=C2)=NC=C(Cl)C(NC2=NNC(OC(C)C)=C2)=N1 | |
| Receptors | RU-0186853 | BNTX | δ₁-opioid | O=C1/C(=C/C2=CC=CC=C2)C[C@@]2(O)C3CC4=C5C(=C(O)C=C4)O[C@@H]1[C@]52CCN3CC1CC1 |
| RU-0423089 | Tirofiban | (GP) IIb/IIIA | O.Cl.CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O | |
| RU-0279754 | NVP-BVU972 | c-Met | C1=CC2=NC=C(CC3=CC=C4C(=C3)C=CC=N4)N2N=C1C1=CN(C)N=C1 | |
| RU-0423074 | AMG 337 | c-Met | COCCOC1=CC2=C(C=CN([C@H](C)C3=NN=C4N3C=C(C3=CN(C)N=C3)C=C4F)C2=O)N=C1 | |
| RU-0423065 | Poziotinib | EGFR | COC1=CC2=C(C=C1OC1CCN(C(=O)C=C)CC1)C(NC1=CC=C(Cl)C(Cl)=C1F)=NC=N2 | |
| RU-0423002 | Naquotinib | EGFR | [H][C@@]1(OC2=NC(NC3=CC=C(N4CCC(N5CCN(C)CC5)CC4)C=C3)=C(C(N)=O)N=C2CC)CCN(C(=O)C=C)C1 | |
| RU-0422995 | LY2874455 | FGFR | C[C@@H](OC1=CC=C2NN=C(/C=C/C3=CN(CCO)N=C3)C2=C1)C1=C(Cl)C=NC=C1Cl | |
| RU-0186883 | PD 161570 | FGFR | ClC1=CC=CC(Cl)=C1C1=CC2=CN=C(NCCCCN(CC)CC)N=C2N=C1NC(NC(C)(C)C)=O | |
| RU-0423024 | Gilteritinib | FLT3 and AXL | CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1 | |
| RU-0001947 | 4431-00-9 | IGFR | C1(C(=O)O)=C/C(=C(∖C2=CC=C(O)C(C(=O)O)=C2)C2=CC(C(=O)O)=C(O)C=C2)C=CC1=O | |
| RU-0001676 | 2-APB | IP3 | NCCOB(C1=CC=CC=C1)C1=CC=CC=C1 | |
| RU-0423017 | BMS 536924 | IR and IGF1R | CC1=C2N=C(C3=C(NC[C@@H](O)C4=CC=CC(Cl)=C4)C=CNC3=O)NC2=CC(N2CCOCC2)=C1 | |
| RU-0423226 | MGCD-265 | Met, FLT-1, FLT-4, FK-1, RON | CN1C=NC(C2=CC3=NC=CC(OC4=CC=C(NC(=S)NC(=O)CC5=CC=CC=C5)C=C4F)=C3S2)=C1 | |
| RU-0279409 | Tivozanib | VEGFR | C1(OC2=CC=NC3=C2C=C(OC)C(OC)=C3)=CC=C(NC(=O)NC2=NOC(C)=C2)C(Cl)=C1 | |
| RU-0422989 | IMR-1 | Notch | CCOC(=O)COC1=CC=C(/C=C2∖SC(=S)NC2=O)C=C1OC | |
| Others | RU-0422866 | PD 151746 | Calpain | OC(=O)/C(S)=C/C1=CNC2=CC=C(F)C=C12 |
| RU-0000876 | Menadione | Cdc25 | C12=C(C(=O)C=C(C)C1=O)C=CC=C2 | |
| RU-0423108 | WS3 | EBP1 | CN1CCN(CC2=C(C(F)(F)F)C=C(NC(=O)NC3=CC=C(OC4=CC(NC(=O)C5CC5)=NC=N4)C=C3)C=C2)CC1 | |
| RU-0423081 | WS26 | EBP1 | CN1CCN(CC2=C(C(F)(F)F)C=C(NC(=O)CC3=CC=C(OC4=CC(NC(=O)C5CC5)=NC=N4)C=C3)C=C2)CC1 | |
| RU-0422897 | SBI-0640756 | eIF4G1 | FC1=CC(/C=C/C(=O)C2=C(C3=CC=CC=C3)C3=C(NC2=O)C=CC(Cl)=C3)=CN=C1 | |
| RU-0279914 | Edoxaban | Factor Xa | C(C(NC1=CC=C(Cl)C=N1)=O)(N[C@@H]1[C@H](NC(C2=NC3=C(S2)CN(C)CC3)=O)C[C@@H](C(N(C)C)=O)CC1)=O | |
| RU-0279505 | Apixaban | Factor Xa | N1=C(C(N)=O)C2=C(N1C1=CC=C(OC)C=C1)C(=O)N(C1=CC=C(N3C(=O)CCCC3)C=C1)CC2 | |
| RU-0423020 | 4μ8C | IRE1α | CC1=CC(=O)OC2=C(C=O)C(O)=CC=C12 | |
| RU-0177693 | (R)-Shikonin | PTEN | C12=C(O)C=CC(O)=C1C(=O)C=C([C@@H](CC=C(C)C)O)C2=O | |
| RU-0279768 | WP1066 | STAT3 | C(/C(=C/C1=NC(Br)=CC=C1)C#N)(=O)N[C@@H](C)C1=CC=CC=C1 | |
| RU-0279937 | Stattic | STAT3 | C1([N+](=O)[O-])=CC=C2C(=C1)S(=O)(=O)C=C2 | |
| RU-0422633 | MCB-613 | Steroid receptor coactivator | CCC1C/C(=C∖C2=CC=CN=C2)C(=O)/C(=C/C2=CN=CC=C2)C1 | |
| RU-0162051 | Levosimendan | Troponin C | C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1 | |
| Phosphodiesterases | RU-0162129 | Anagrelide | PDE | ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl |
| RU-0279503 | Pimobendan | PDE | C1=C2C(=CC=C1C1=NNC(=O)CC1C)NC(C1=CC=C(OC)C=C1)=N2 | |
| RU-0000311 | Papaverine | PDE | COC1=CC=C(CC2=C3C=C(OC)C(OC)=CC3=CC=N2)C=C1OC | |
| RU-0000724 | Cilostazol | PDE | N1(C2CCCCC2)N=NN=C1CCCCOC1=CC2=C(NC(=O)CC2)C=C1 | |
| RU-0083889 | Milrinone | PDE | C1(C#N)=CC(C2=CC=NC=C2)=C(C)NC1=O | |
| RU-0083815 | Zardaverine | PDE | N1=C(C2=CC=C(OC(F)F)C(OC)=C2)C=CC(=O)N1 | |
| RU-0001059 | IBMX | PDE | CC(C)CN1C2=C(N=CN2)C(=O)N(C)C1=O | |
| Ubiquitin pathway | RU-0423041 | b-AP15 | DUB (Ub-AMC) | [O-][N+](=O)C1=CC=C(/C=C2∖CN(C(=O)C=C)C/C(=C∖C3=CC=C([N+]([O-])=O)C=C3)C2=O)C=C1 |
| RU-0279930 | PR 619 | DUB | C1(SC#N)=C(N)N=C(N)C(SC#N)=C1 | |
| RU-0279626 | Degrasyn (WP1130) | DUB | C1(Br)=CC=CC(/C=C(/C(N[C@H](C2=CC=CC=C2)CCC)=O)C#N)=N1 | |
| RU-0423097 | VLX1570 | DUB (USP14) | [O-][N+](=O)C1=CC(/C=C2∖CN(C(=O)C=C)CC/C(=C∖C3=CC([N+]([O-])=O)=C(F)C=C3)C2=O) = CC=C1F | |
| RU-0279909 | NSC 697923 | E2 ubiquitin ligase (UBE2N) | C1=C(S(C2=CC=C([N+](=O)[O-])O2)(=O)=O)C=CC(C)=C1 | |
| RU-0280039 | SMER 3 | E3 ubiquitin ligase | C12 = NON=C1N=C1C(=N2)C(=O)C2=C1C=CC=C2 |
ALK, anaplastic lymphoma kinase; AXL, AXL receptor tyrosine kinase; B-Raf, B-rapidly accelerated fibrosarcoma; BTK, Bruton's tyrosine kinase; CDK, cyclin-dependent kinase; c-kit, proto-oncogene c-kit; c-Met, mesenchymal-epithelial transition factor; Chk1, checkpoint kinase 1; CK1, casein kinase 1; DNA-PK, DNA-dependent protein kinase; δ1-opioid, delta-1 opioid receptor; EGFR, epidermal growth factor receptor; FAK, focal adhesion kinase; FGFR, fibroblast growth factor receptor; FK-1, Fms-like tyrosine kinase 1; FLT-1, Fms-like tyrosine kinase 1; FLT-4, Fms-like tyrosine kinase 4; FLT3, Fms-like tyrosine kinase 3; GSK3, glycogen synthase kinase 3; IGF1R, insulin-like growth factor 1 receptor; IGFR, insulin-like growth factor receptor; IKKβ, IκB kinase beta; IKK, inhibitor of nuclear factor kappa-B kinase; IP3, inositol 1,4,5-trisphosphate; IR, insulin receptor; IRE1α, inositol-requiring enzyme 1 alpha; JAK, Janus kinase; JNK, c-Jun N-terminal kinase; LCK, lymphocyte-specific protein tyrosine kinase; LRRK2, leucine-rich repeat kinase 2; MARK1-4, MAP/microtubule affinity-regulating kinase 1-4; Met, mesenchymal-epithelial transition factor; MST1/2, mammalian sterile 20-like kinase 1 and 2; mTOR, mammalian target of rapamycin; Notch, notch receptor; NTRK, neurotrophic tyrosine receptor kinase; NUAK1, NUAK family kinase 1; PDGFR, platelet-derived growth factor receptor; PDK1, 3-phosphoinositide-dependent protein kinase 1; PKC, protein kinase C; p38, p38 mitogen-activated protein kinase; Pky2, proline-rich tyrosine kinase 2; PTEN, phosphatase and tensin homolog; RIP-3, receptor-interacting protein kinase 3; RON, recepteur d'origine nantais; ROS1, c-ROS oncogene 1, receptor tyrosine kinase; RSK1/2/3/4, ribosomal S6 kinase 1/2/3/4; Src, proto-oncogene tyrosine-protein kinase Src; Syk, spleen tyrosine kinase; TBK1, TANK-binding kinase 1; TNIK, TRC8-associated nuclear factor-κB interacting kinase; TNK2, tyrosine kinase non-receptor 2; TOPK, tumor ovarian cancer kinase; TOR, target of rapamycin; TRK, tropomyosin receptor kinase; VEGFR, vascular endothelial growth factor receptor; VEGFR2, vascular endothelial growth factor receptor 2.