Molecule Details
| InChIKey | YSQNJKVHVWRCPW-FXHDEUNJSA-N |
|---|---|
| Compound Name | (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione |
| Canonical SMILES | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 8.02 |
| 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 | 8.4 | IC50 | ChEMBL;BindingDB |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 7.5 | IC50 | ChEMBL;BindingDB |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 7.0 | IC50 | ChEMBL;BindingDB |