Molecule Details
| InChIKey | INVTYAOGFAGBOE-UHFFFAOYSA-N |
|---|---|
| Compound Name | Entinostat |
| Canonical SMILES | Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 15 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.76 |
| Source | BindingDB;ChEMBL;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11841 |
|---|---|
| Drug Name | Entinostat |
| CAS Number | 209783-80-2 |
| Groups | investigational |
| ATC Codes | L01XH05 |
| Description | Entinostat is under investigation for the treatment and other of Volunteers, Breast Cancer, Human Volunteers, and Normal Volunteers. Entinostat has been investigated for the treatment of Non-Small Lung Cancer, Epigenetic Therapy. |
Categories: Acids, Carbocyclic Amides Antineoplastic Agents Antineoplastic and Immunomodulating Agents Benzene Derivatives Benzoates Enzyme Inhibitors Histone Deacetylase Inhibitors Histone deacetylase (HDAC) inhibitors Moderate Risk QTc-Prolonging Agents QTc Prolonging Agents
Cross-references: BindingDB: 19410 ChEBI: 132082 CHEMBL27759 ChemSpider: 4111 PubChem:4261 PubChem:347828185 Wikipedia: Entinostat ZINC: ZINC000001488870
Target Activities (15)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q9UKV0 | HDAC9 | Homo sapiens | Human | PF12203 PF00850 | 8.0 | IC50 | ChEMBL;BindingDB |
| P56524 | HDAC4 | Homo sapiens | Human | PF12203 PF00850 | 7.7 | pIC50 | TTD_MultiTarget |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 7.7 | pIC50 | TTD_MultiTarget |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 7.7 | pIC50 | TTD_MultiTarget |
| Q9Y618 | NCOR2 | Homo sapiens | Human | PF15784 PF00249 | 7.1 | IC50 | ChEMBL |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 6.7 | IC50 | ChEMBL;BindingDB |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.6 | IC50 | ChEMBL |
| Q8WUI4 | HDAC7 | Homo sapiens | Human | PF00850 | 6.5 | IC50 | ChEMBL |
| Q969S8 | HDAC10 | Homo sapiens | Human | PF00850 | 6.5 | IC50 | ChEMBL |
| Q9UQL6 | HDAC5 | Homo sapiens | Human | PF12203 PF00850 | 6.5 | IC50 | ChEMBL |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 6.3 | IC50 | ChEMBL;BindingDB |
| Q96DB2 | HDAC11 | Homo sapiens | Human | PF00850 | 6.2 | IC50 | ChEMBL;BindingDB |
| P08684 | CYP3A4 | Homo sapiens | Human | PF00067 | 6.1 | IC50 | ChEMBL;BindingDB |
| Q02161 | RHD | Homo sapiens | Human | PF00909 | 6.0 | pIC50 | TTD_MultiTarget |
| Q7K6A1 | Plasmodium falciparum (isolate 3D7) | Pathogen | PF00850 | 6.0 | IC50 | BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| Q13547 | HDAC1 | Histone deacetylase | inhibitor | targets |