Molecule Details
| InChIKey | KSGZCKSNTAJOJS-DZBMUNJRSA-N |
|---|---|
| Compound Name | (3S,3aR,7R,8R,9S,10aR,12aS,12bR)-9-(Dimethylamino)-1,2,3,3a,4,7,8,9,10,11,12,12b-dodecahydro-3-(7-isoquinolinyl)-3a-methyl-10a,12a-epoxybenzo(4,5)cyclohept(1,2-e)indene-7,8-diol |
| Canonical SMILES | CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]24)C=C3[C@@H](O)[C@@H]1O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.5 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P24863 | CCNC | Homo sapiens | Human | PF16899 PF00134 | 8.3 | IC50 | ChEMBL;BindingDB |
| Q9BWU1 | CDK19 | Homo sapiens | Human | PF00069 | 8.0 | Kd | ChEMBL;BindingDB |
| P49336 | CDK8 | Homo sapiens | Human | PF00069 | 7.9 | IC50 | ChEMBL;BindingDB |
| O75116 | ROCK2 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 6.7 | Kd | ChEMBL;BindingDB |
| Q13464 | ROCK1 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 6.6 | Kd | ChEMBL;BindingDB |