Molecule Details
| InChIKey | CPERKRDUKGURNJ-BNVDZZMOSA-N |
|---|---|
| Compound Name | (5r,8s,11s)-5-Methyl-8-(Propan-2-Yl)-11-[(1e)-4-Sulfanylbut-1-En-1-Yl]-3,17-Dithia-7,10,14,19,20-Pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-Triene-6,9,13-Trione |
| Canonical SMILES | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.87 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 8.7 | IC50 | ChEMBL;BindingDB |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 8.6 | IC50 | ChEMBL;BindingDB |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 8.5 | IC50 | ChEMBL;BindingDB |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 7.0 | IC50 | ChEMBL;BindingDB |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 6.6 | IC50 | ChEMBL;BindingDB |