Molecule Details
| InChIKey | MCBPNFWHHNJTGN-LLVKDONJSA-N |
|---|---|
| Compound Name | 3-(((1R)-1-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione |
| Canonical SMILES | C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.55 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB07234 |
|---|---|
| Drug Name | 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 50259376 CHEMBL466496 ChemSpider: 24693191 PDB: 793 PubChem:15295578 PubChem:99443705 ZINC: ZINC000100035297
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q13464 | ROCK1 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 7.2 | IC50 | ChEMBL;BindingDB |
| P48729 | CSNK1A1 | Homo sapiens | Human | PF00069 | 6.6 | IC50 | ChEMBL;BindingDB |
| Q9HCP0 | CSNK1G1 | Homo sapiens | Human | PF12605 PF00069 | 6.6 | IC50 | ChEMBL;BindingDB |
| P11712 | CYP2C9 | Homo sapiens | Human | PF00067 | 6.2 | IC50 | ChEMBL;BindingDB |
| Q15418 | RPS6KA1 | Homo sapiens | Human | PF00069 PF00433 | 6.1 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P49137 | MAPKAPK2 | MAP kinase-activated protein kinase 2 | binder | targets |