Molecule Details
| InChIKey | CALHFQHOBJNLIX-RSBYQUQBSA-N |
|---|---|
| Compound Name | tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]propanoate |
| Canonical SMILES | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 8.92 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q96DB2 | HDAC11 | Homo sapiens | Human | PF00850 | 9.7 | IC50 | ChEMBL;BindingDB |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 9.4 | IC50 | ChEMBL;BindingDB |
| Q969S8 | HDAC10 | Homo sapiens | Human | PF00850 | 9.3 | IC50 | ChEMBL;BindingDB |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 9.2 | IC50 | ChEMBL;BindingDB |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 9.1 | IC50 | ChEMBL;BindingDB |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.9 | IC50 | ChEMBL;BindingDB |