Molecule Details
| InChIKey | SVPPYXRDCMLVCS-ZDWMMQFTSA-N |
|---|---|
| Compound Name | 7-[4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide |
| Canonical SMILES | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 12 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 8.48 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
Target Activities (12)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 9.0 | IC50 | ChEMBL |
| P56524 | HDAC4 | Homo sapiens | Human | PF12203 PF00850 | 9.0 | IC50 | ChEMBL |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 9.0 | IC50 | ChEMBL |
| Q8WUI4 | HDAC7 | Homo sapiens | Human | PF00850 | 9.0 | IC50 | ChEMBL |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 9.0 | IC50 | ChEMBL |
| Q969S8 | HDAC10 | Homo sapiens | Human | PF00850 | 9.0 | IC50 | ChEMBL |
| Q96DB2 | HDAC11 | Homo sapiens | Human | PF00850 | 9.0 | IC50 | ChEMBL |
| Q9UKV0 | HDAC9 | Homo sapiens | Human | PF12203 PF00850 | 9.0 | IC50 | ChEMBL |
| Q9UQL6 | HDAC5 | Homo sapiens | Human | PF12203 PF00850 | 9.0 | IC50 | ChEMBL |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 6.7 | IC50 | ChEMBL;BindingDB |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.1 | IC50 | ChEMBL;BindingDB |
| Q7K6A1 | Plasmodium falciparum (isolate 3D7) | Pathogen | PF00850 | 8.0 | IC50 | BindingDB |