Molecule Details
| InChIKey | FICXIENSVIWZLA-BHZGEQHOSA-N |
|---|---|
| Compound Name | 2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[4-[(4Z,7S,10S)-4-ethylidene-10-[(E)-4-(heptyldisulfanyl)but-1-enyl]-2,5,8,12-tetraoxo-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-7-yl]butylamino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate |
| Canonical SMILES | C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCCCCCCC)OC(=O)[C@H](CCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(CC)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)C)C(C)(C)c3c2ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc32)NC1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 11 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 6.27 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (11)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 7.2 | IC50 | ChEMBL;BindingDB |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 7.1 | IC50 | ChEMBL;BindingDB |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 6.1 | IC50 | ChEMBL |
| P56524 | HDAC4 | Homo sapiens | Human | PF12203 PF00850 | 6.1 | IC50 | ChEMBL |
| Q8WUI4 | HDAC7 | Homo sapiens | Human | PF00850 | 6.1 | IC50 | ChEMBL |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 6.1 | IC50 | ChEMBL |
| Q969S8 | HDAC10 | Homo sapiens | Human | PF00850 | 6.1 | IC50 | ChEMBL |
| Q96DB2 | HDAC11 | Homo sapiens | Human | PF00850 | 6.1 | IC50 | ChEMBL |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 6.1 | IC50 | ChEMBL |
| Q9UKV0 | HDAC9 | Homo sapiens | Human | PF12203 PF00850 | 6.1 | IC50 | ChEMBL |
| Q9UQL6 | HDAC5 | Homo sapiens | Human | PF12203 PF00850 | 6.1 | IC50 | ChEMBL |