Molecule Details
| InChIKey | VXQMEGLYMWVBHB-UOLLFOIHSA-N |
|---|---|
| Compound Name | (5R,8S,11S)-5-methyl-11-[(E)-4-[[(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]but-1-enyl]-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)-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/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 9.21 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q96DB2 | HDAC11 | Homo sapiens | Human | PF00850 | 10.0 | IC50 | ChEMBL;BindingDB |
| Q969S8 | HDAC10 | Homo sapiens | Human | PF00850 | 9.7 | IC50 | ChEMBL;BindingDB |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 9.5 | IC50 | ChEMBL;BindingDB |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 9.5 | IC50 | ChEMBL;BindingDB |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 9.3 | IC50 | ChEMBL;BindingDB |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 7.2 | IC50 | ChEMBL;BindingDB |