Molecule Details
| InChIKey | NRJKIOCCERLIDG-GOSISDBHSA-N |
|---|---|
| Compound Name | Empesertib |
| Canonical SMILES | COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.03 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB19473 |
|---|---|
| Drug Name | Empesertib |
| CAS Number | 1443763-60-7 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Empesertib is a small molecule drug. The usage of the INN stem '-sertib' in the name indicates that Empesertib is a serine/threonine kinase inhibitor. Empesertib is under investigation in clinical trial NCT02138812 (Phase I Dose Escalation of Oral BAY1161909 in Combination With Intravenous Paclitaxe... |
Cross-references: BindingDB: 329334 CHEMBL4303241 PDB: 8QW ZINC: ZINC000206769279
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P33981 | TTK | Homo sapiens | Human | PF00069 | 8.8 | IC50 | ChEMBL;BindingDB |
| P53779 | MAPK10 | Homo sapiens | Human | PF00069 | 7.0 | Kd | ChEMBL |
| P45984 | MAPK9 | Homo sapiens | Human | PF00069 | 6.8 | Kd | ChEMBL |
| P45983 | MAPK8 | Homo sapiens | Human | PF00069 | 6.6 | Kd | ChEMBL |
| Q8TBX8 | PIP4K2C | Homo sapiens | Human | PF01504 | 6.5 | Kd | ChEMBL |
| P10721 | KIT | Homo sapiens | Human | PF00047 PF07714 | 6.4 | Kd | ChEMBL |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P33981 | TTK | Dual specificity protein kinase TTK | inhibitor | targets |