Molecule Details
| InChIKey | ARIOBGGRZJITQX-UHFFFAOYSA-N |
|---|---|
| Compound Name | Cdk1/2 Inhibitor III |
| Canonical SMILES | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 24 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.03 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB07664 |
|---|---|
| Drug Name | K-00546 |
| CAS Number | 443798-47-8 |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 6878 CHEMBL261720 ChemSpider: 4487963 PDB: DKI PubChem:5330812 PubChem:99444135 ZINC: ZINC000012355112
Target Activities (24)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q00535 | CDK5 | Homo sapiens | Human | PF00069 | 9.7 | IC50 | ChEMBL |
| Q15078 | CDK5R1 | Homo sapiens | Human | PF03261 | 9.7 | IC50 | ChEMBL;BindingDB |
| P20248 | CCNA2 | Homo sapiens | Human | PF02984 PF00134 PF16500 | 9.5 | IC50 | ChEMBL |
| P24941 | CDK2 | Homo sapiens | Human | PF00069 | 9.3 | IC50 | ChEMBL;BindingDB |
| P78396 | CCNA1 | Homo sapiens | Human | PF02984 PF00134 PF16500 | 9.3 | IC50 | ChEMBL |
| O95067 | CCNB2 | Homo sapiens | Human | PF02984 PF00134 | 9.2 | IC50 | ChEMBL |
| P06493 | CDK1 | Homo sapiens | Human | PF00069 | 9.2 | IC50 | ChEMBL;BindingDB |
| P14635 | CCNB1 | Homo sapiens | Human | PF02984 PF00134 | 9.2 | IC50 | ChEMBL |
| Q8WWL7 | CCNB3 | Homo sapiens | Human | PF02984 PF00134 | 9.2 | IC50 | ChEMBL |
| P24864 | CCNE1 | Homo sapiens | Human | PF02984 PF00134 | 8.5 | IC50 | ChEMBL |
| P49759 | CLK1 | Homo sapiens | Human | PF00069 | 8.1 | IC50 | ChEMBL;BindingDB |
| P49761 | CLK3 | Homo sapiens | Human | PF00069 | 7.5 | IC50 | ChEMBL;BindingDB |
| O60563 | CCNT1 | Homo sapiens | Human | PF00134 PF21797 | 7.5 | IC50 | ChEMBL;BindingDB |
| P50750 | CDK9 | Homo sapiens | Human | PF00069 | 7.5 | IC50 | ChEMBL |
| P35968 | KDR | Homo sapiens | Human | PF07679 PF00047 PF13895 PF22971 PF07714 PF21339 PF17988 PF22854 | 7.5 | IC50 | ChEMBL;BindingDB |
| P11802 | CDK4 | Homo sapiens | Human | PF00069 | 7.2 | IC50 | ChEMBL;BindingDB |
| P24385 | CCND1 | Homo sapiens | Human | PF02984 PF00134 | 7.2 | IC50 | ChEMBL |
| P50613 | CDK7 | Homo sapiens | Human | PF00069 | 7.2 | IC50 | ChEMBL |
| P51946 | CCNH | Homo sapiens | Human | PF16899 PF00134 | 7.2 | IC50 | ChEMBL;BindingDB |
| P51948 | MNAT1 | Homo sapiens | Human | PF25811 PF06391 PF17121 | 7.2 | IC50 | ChEMBL |
| P49840 | GSK3A | Homo sapiens | Human | PF00069 | 6.8 | IC50 | ChEMBL |
| P49841 | GSK3B | Homo sapiens | Human | PF00069 | 6.8 | IC50 | ChEMBL;BindingDB |
| P27361 | MAPK3 | Homo sapiens | Human | PF00069 | 6.0 | IC50 | ChEMBL |
| P28482 | MAPK1 | Homo sapiens | Human | PF00069 | 6.0 | IC50 | ChEMBL |
DrugBank Target Actions (8)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P42684 | ABL2 | Tyrosine-protein kinase ABL2 | binder | targets |
| P49761 | CLK3 | Dual specificity protein kinase CLK3 | binder | targets |
| Q16566 | CAMK4 | Calcium/calmodulin-dependent protein kinase type IV | binder | targets |
| Q9H2G2 | SLK | STE20-like serine/threonine-protein kinase | binder | targets |
| Q9Y6M4 | CSNK1G3 | Casein kinase I isoform gamma-3 | binder | targets |
| P06493 | CDK1 | Cyclin-dependent kinase 1 | inhibitor | targets |
| P17948 | FLT1 | Vascular endothelial growth factor receptor 1 | inhibitor | targets |
| P24941 | CDK2 | Cyclin-dependent kinase 2 | inhibitor | targets |