Hit compounds identified in primary screen in LOPAC
| . | Identifier . | Name . | Reported main target . | SMILES . | Reference . |
|---|---|---|---|---|---|
| LOPAC library | RU-0084045 | Bay 11-7085∗ | IκBα phosphorylation | S(C1=CC=C(C(C)(C)C)C=C1)(/C=C/C#N)(=O)=O | 23 |
| RU-0084482 | 273921-90-7 | Nitric oxide donor | [C@H](C(SN=O)(C)C)(C(=O)O)NC(=O)C | ||
| RU-0084568 | Bay 11-7082∗ | NF-κB | C1(C)=CC=C(S(=O)(/C=C/C#N)=O)C=C1 | 24 | |
| RU-0084103 | Cilostamide∗ | PDE | N1C(=O)C=CC2=CC(OCCCC(N(C3CCCCC3)C)=O)=CC=C12 | 25,26 | |
| RU-0000724 | Cilostazole∗ | PDE | N1(C2CCCCC2)N=NN=C1CCCCOC1=CC2=C(NC(=O)CC2)C=C1 | 27,28 | |
| RU-0084329 | Cortisol succinate | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O | |||
| RU-0084205 | DCEBIO | Potassium channels | C1(=O)N(CC)C2=CC(Cl)=C(Cl)C=C2N1 | ||
| RU-0084187 | Enoximone | PDE | C1(C(C2=CC=C(SC)C=C2)=O)=C(C)NC(=O)N1 | ||
| RU-0084245 | Forskolin∗ | Adenylyl cyclase | C12(O)C(C)(C(OC(=O)C)C(O)C3C1(C)C(O)CCC3(C)C)OC(C=C)(C)CC2=O | 29-31 | |
| RU-0001059 | IBMX∗ | PDE | CC(C)CN1C2=C(N=CN2)C(=O)N(C)C1=O | 32,33 | |
| RU-0084345 | Imazodan | PDE | N1=C(C2=CC=C(N3C=NC=C3)C=C2)CCC(=O)N1 | ||
| RU-0084713 | Lificiguat (YC-1)∗ | Soluble guanylyl cyclase | N1=C(C2=CC=C(CO)O2)C2=CC=CC=C2N1CC1=CC=CC=C1 | 34 | |
| RU-0084077 | Lopac0_000237 | C[N+](C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O | |||
| RU-0084402 | Lopac-M-2922 | N12C(=NN=C1C)C=C(C1=CC=C(C(F)(F)F)C=C1)C=N2 | |||
| RU-0083889 | Milrinone∗ | PDE | C1(C#N)=CC(C2=CC=NC=C2)=C(C)NC1=O | 35,36 | |
| RU-0000199 | Nifedipine∗ | Calcium channel blocker | C1(C2=CC=CC=C2[N+](=O)[O-])C(C(OC)=O)=C(C)NC(C)=C1C(OC)=O | 37 | |
| RU-0084335 | NSC95397 | Cdc25 | C1(SCCO)=C(SCCO)C(=O)C2=CC=CC=C2C1=O | ||
| RU-0084741 | Olprinone∗ | PDE | CC1=C(C2=CN3C=CN=C3C=C2)C=C(C#N)C(=O)N1 | 38 | |
| RU-0000311 | Papaverine∗ | PDE | COC1=CC=C(CC2=C3C=C(OC)C(OC)=CC3=CC=N2)C=C1OC | 39 | |
| RU-0084547 | Quazinone (Ro 13-6438) | PDE | C12=NC(=O)[C@@H](C)N1CC1=C(N2)C=CC=C1Cl | ||
| RU-0084589 | SB-236057∗ | 5-HT4 receptor | CCCCN1CCC(COC(=O)C2=CC(Cl)=C(N)C3=C2OCCO3)CC1 | 40 | |
| RU-0092507 | SCHEMBL971886 | O=N[Fe](C#N)(C#N)(C#N)(C#N)C#N | |||
| RU-0084528 | SU9516 | CDK2 | C1(=C∖C2=CN=CN2)∖C(=O)NC2=CC=C(OC)C=C12 | ||
| RU-0084737 | Thapsigardin∗ | SERCA | [C@@]12(O)[C@H](C3=C(C)[C@H](OC(/C(=C∖C)C)=O)[C@@H](OC(=O)CCCCCCC)[C@]3([H])[C@](OC(=O)C)(C)C[C@@H]1OC(=O)CCC)OC(=O)[C@]2(O)C | 41 | |
| RU-0084665 | Trequinsin∗ | PDE | COC1=CC2=C(C=C1OC)C1=C/C(=N∖C3=C(C)C=C(C)C=C3C)N(C)C(=O)N1CC2 | 42 | |
| RU-0084105 | ZPCK | Protease inhibitor | C(N[C@H](C(=O)CCl)CC1=CC=CC=C1)(=O)OCC1=CC=CC=C1 |
| . | Identifier . | Name . | Reported main target . | SMILES . | Reference . |
|---|---|---|---|---|---|
| LOPAC library | RU-0084045 | Bay 11-7085∗ | IκBα phosphorylation | S(C1=CC=C(C(C)(C)C)C=C1)(/C=C/C#N)(=O)=O | 23 |
| RU-0084482 | 273921-90-7 | Nitric oxide donor | [C@H](C(SN=O)(C)C)(C(=O)O)NC(=O)C | ||
| RU-0084568 | Bay 11-7082∗ | NF-κB | C1(C)=CC=C(S(=O)(/C=C/C#N)=O)C=C1 | 24 | |
| RU-0084103 | Cilostamide∗ | PDE | N1C(=O)C=CC2=CC(OCCCC(N(C3CCCCC3)C)=O)=CC=C12 | 25,26 | |
| RU-0000724 | Cilostazole∗ | PDE | N1(C2CCCCC2)N=NN=C1CCCCOC1=CC2=C(NC(=O)CC2)C=C1 | 27,28 | |
| RU-0084329 | Cortisol succinate | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O | |||
| RU-0084205 | DCEBIO | Potassium channels | C1(=O)N(CC)C2=CC(Cl)=C(Cl)C=C2N1 | ||
| RU-0084187 | Enoximone | PDE | C1(C(C2=CC=C(SC)C=C2)=O)=C(C)NC(=O)N1 | ||
| RU-0084245 | Forskolin∗ | Adenylyl cyclase | C12(O)C(C)(C(OC(=O)C)C(O)C3C1(C)C(O)CCC3(C)C)OC(C=C)(C)CC2=O | 29-31 | |
| RU-0001059 | IBMX∗ | PDE | CC(C)CN1C2=C(N=CN2)C(=O)N(C)C1=O | 32,33 | |
| RU-0084345 | Imazodan | PDE | N1=C(C2=CC=C(N3C=NC=C3)C=C2)CCC(=O)N1 | ||
| RU-0084713 | Lificiguat (YC-1)∗ | Soluble guanylyl cyclase | N1=C(C2=CC=C(CO)O2)C2=CC=CC=C2N1CC1=CC=CC=C1 | 34 | |
| RU-0084077 | Lopac0_000237 | C[N+](C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O | |||
| RU-0084402 | Lopac-M-2922 | N12C(=NN=C1C)C=C(C1=CC=C(C(F)(F)F)C=C1)C=N2 | |||
| RU-0083889 | Milrinone∗ | PDE | C1(C#N)=CC(C2=CC=NC=C2)=C(C)NC1=O | 35,36 | |
| RU-0000199 | Nifedipine∗ | Calcium channel blocker | C1(C2=CC=CC=C2[N+](=O)[O-])C(C(OC)=O)=C(C)NC(C)=C1C(OC)=O | 37 | |
| RU-0084335 | NSC95397 | Cdc25 | C1(SCCO)=C(SCCO)C(=O)C2=CC=CC=C2C1=O | ||
| RU-0084741 | Olprinone∗ | PDE | CC1=C(C2=CN3C=CN=C3C=C2)C=C(C#N)C(=O)N1 | 38 | |
| RU-0000311 | Papaverine∗ | PDE | COC1=CC=C(CC2=C3C=C(OC)C(OC)=CC3=CC=N2)C=C1OC | 39 | |
| RU-0084547 | Quazinone (Ro 13-6438) | PDE | C12=NC(=O)[C@@H](C)N1CC1=C(N2)C=CC=C1Cl | ||
| RU-0084589 | SB-236057∗ | 5-HT4 receptor | CCCCN1CCC(COC(=O)C2=CC(Cl)=C(N)C3=C2OCCO3)CC1 | 40 | |
| RU-0092507 | SCHEMBL971886 | O=N[Fe](C#N)(C#N)(C#N)(C#N)C#N | |||
| RU-0084528 | SU9516 | CDK2 | C1(=C∖C2=CN=CN2)∖C(=O)NC2=CC=C(OC)C=C12 | ||
| RU-0084737 | Thapsigardin∗ | SERCA | [C@@]12(O)[C@H](C3=C(C)[C@H](OC(/C(=C∖C)C)=O)[C@@H](OC(=O)CCCCCCC)[C@]3([H])[C@](OC(=O)C)(C)C[C@@H]1OC(=O)CCC)OC(=O)[C@]2(O)C | 41 | |
| RU-0084665 | Trequinsin∗ | PDE | COC1=CC2=C(C=C1OC)C1=C/C(=N∖C3=C(C)C=C(C)C=C3C)N(C)C(=O)N1CC2 | 42 | |
| RU-0084105 | ZPCK | Protease inhibitor | C(N[C@H](C(=O)CCl)CC1=CC=CC=C1)(=O)OCC1=CC=CC=C1 |
CDK2, cyclin-dependent kinase 2; 5-HT4, serotonin type 4 receptor; IBMX, 3-isobutyl-1-methylxanthine; SERCA, sarcoplasmic/endoplasmic reticulum Ca²⁺-ATPase; ZPCK, Z-Phe-chloromethylketone.
Compound reported to inhibit platelet function.