Molecule Details
| InChIKey | GTUXNVSIYBGMNH-AFVUVFFESA-N |
|---|---|
| Compound Name | tert-butyl N-[3-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]propyl]carbamate |
| Canonical SMILES | CC(C)(C)OC(=O)NCCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 8.18 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 9.0 | IC50 | ChEMBL;BindingDB |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 8.8 | IC50 | ChEMBL;BindingDB |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 8.7 | IC50 | ChEMBL;BindingDB |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 6.1 | IC50 | ChEMBL;BindingDB |