Molecule Details
| InChIKey | PMXCMJLOPOFPBT-HNNXBMFYSA-N |
|---|---|
| Compound Name | Purvalanol A |
| Canonical SMILES | CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 17 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.49 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB04751 |
|---|---|
| Drug Name | Purvalanol A |
| CAS Number | 212844-53-6 |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Categories: CDC2 Protein Kinase, antagonists & inhibitors Heterocyclic Compounds, Fused-Ring
Cross-references: BindingDB: 27216 ChEBI: 47600 CHEMBL23327 ChemSpider: 401707 PDB: P01 PubChem:456214 PubChem:46506488 Therapeutic Targets Database: DNC001165 Wikipedia: CDK_inhibitor ZINC: ZINC000000582575
Target Activities (17)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O95067 | CCNB2 | Homo sapiens | Human | PF02984 PF00134 | 8.4 | IC50 | ChEMBL |
| P06493 | CDK1 | Homo sapiens | Human | PF00069 | 8.4 | pIC50 | TTD_MultiTarget |
| P11802 | CDK4 | Homo sapiens | Human | PF00069 | 8.4 | pIC50 | TTD_MultiTarget |
| P14635 | CCNB1 | Homo sapiens | Human | PF02984 PF00134 | 8.4 | IC50 | ChEMBL |
| P24941 | CDK2 | Homo sapiens | Human | PF00069 | 8.4 | pIC50 | TTD_MultiTarget |
| Q8WWL7 | CCNB3 | Homo sapiens | Human | PF02984 PF00134 | 8.4 | IC50 | ChEMBL |
| O96020 | CCNE2 | Homo sapiens | Human | PF02984 PF00134 | 7.5 | IC50 | ChEMBL |
| P24864 | CCNE1 | Homo sapiens | Human | PF02984 PF00134 | 7.5 | IC50 | ChEMBL |
| P78396 | CCNA1 | Homo sapiens | Human | PF02984 PF00134 PF16500 | 7.3 | IC50 | ChEMBL |
| P20248 | CCNA2 | Homo sapiens | Human | PF02984 PF00134 PF16500 | 7.2 | IC50 | ChEMBL |
| Q00535 | CDK5 | Homo sapiens | Human | PF00069 | 7.1 | IC50 | ChEMBL;BindingDB |
| Q15078 | CDK5R1 | Homo sapiens | Human | PF03261 | 7.1 | IC50 | ChEMBL;BindingDB |
| O96013 | PAK4 | Homo sapiens | Human | PF00786 PF00069 | 6.9 | IC50 | ChEMBL;BindingDB |
| P12931 | SRC | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.6 | IC50 | ChEMBL;BindingDB |
| Q13627 | DYRK1A | Homo sapiens | Human | PF00069 | 6.5 | IC50 | ChEMBL;BindingDB |
| P24385 | CCND1 | Homo sapiens | Human | PF02984 PF00134 | 6.1 | IC50 | ChEMBL |
| P00546 | CDC28 | Saccharomyces cerevisiae (strain ATCC 204508 / S288c) | Pathogen | PF00069 | 7.1 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (5)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P12931 | SRC | Proto-oncogene tyrosine-protein kinase Src | binder | targets |
| Q15418 | RPS6KA1 | Ribosomal protein S6 kinase alpha-1 | binder | targets |
| Q9Y6M4 | CSNK1G3 | Casein kinase I isoform gamma-3 | binder | targets |
| P06493 | CDK1 | Cyclin-dependent kinase 1 | inhibitor | targets |
| P24941 | CDK2 | Cyclin-dependent kinase 2 | inhibitor | targets |