Molecule Details
| InChIKey | HHOVRZGUSBMKKU-ZDUSSCGKSA-N |
|---|---|
| Compound Name | N-((1S)-2-Amino-1-(2,4-dichlorobenzyl)ethyl)-5-(2-(methylamino)pyrimidin-4-YL)thiophene-2-carboxamide |
| Canonical SMILES | CNc1nccc(-c2ccc(C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl)s2)n1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 9 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.33 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB07235 |
|---|---|
| Drug Name | N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 50188913 CHEMBL213618 ChemSpider: 13171845 PDB: 796 PubChem:16043304 PubChem:99443706 ZINC: ZINC000016052084
Target Activities (9)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P17612 | PRKACA | Homo sapiens | Human | PF00069 | 10.0 | IC50 | ChEMBL;BindingDB |
| P22612 | PRKACG | Homo sapiens | Human | PF00069 | 10.0 | IC50 | ChEMBL |
| P22694 | PRKACB | Homo sapiens | Human | PF00069 | 10.0 | IC50 | ChEMBL |
| Q9Y243 | AKT3 | Homo sapiens | Human | PF00169 PF00069 PF00433 | 8.6 | IC50 | ChEMBL;BindingDB |
| P31749 | AKT1 | Homo sapiens | Human | PF00169 PF00069 PF00433 | 8.2 | IC50 | ChEMBL;BindingDB |
| P31751 | AKT2 | Homo sapiens | Human | PF00169 PF00069 PF00433 | 7.6 | IC50 | ChEMBL;BindingDB |
| P17252 | PRKCA | Homo sapiens | Human | PF00130 PF00168 PF00069 PF00433 | 7.2 | IC50 | ChEMBL;BindingDB |
| P10721 | KIT | Homo sapiens | Human | PF00047 PF07714 | 7.0 | IC50 | ChEMBL;BindingDB |
| P27361 | MAPK3 | Homo sapiens | Human | PF00069 | 6.4 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P17612 | PRKACA | cAMP-dependent protein kinase catalytic subunit alpha | binder | targets |