Molecule Details
| InChIKey | BTIHMVBBUGXLCJ-OAHLLOKOSA-N |
|---|---|
| Compound Name | Roscovitine |
| Canonical SMILES | CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 21 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.69 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB06195 |
|---|---|
| Drug Name | Seliciclib |
| CAS Number | 186692-46-6 |
| Groups | investigational |
| ATC Codes | nan |
| Description | R-roscovitine (Seliciclib or CYC202) is a cyclin-dependent kinase (CDK) inhibitor that preferentially inhibits multiple enzyme targets including CDK2, CDK7 and CDK9, which alter the growth phase of treated cells. Developed by Cyclacel, seliciclib is being researched for the treatment of non-small ce... |
Categories: Anti-Infective Agents Antineoplastic Agents Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Protein Kinase Inhibitors Purines
Cross-references: BindingDB: 7533 ChEBI: 45307 CHEMBL14762 ChemSpider: 140922 PDB: RRC PubChem:160355 Wikipedia: Seliciclib ZINC: ZINC000001649340
Target Activities (21)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P24941 | CDK2 | Homo sapiens | Human | PF00069 | 9.2 | pIC50 | TTD_MultiTarget |
| P06493 | CDK1 | Homo sapiens | Human | PF00069 | 8.0 | pIC50 | TTD_MultiTarget |
| P11802 | CDK4 | Homo sapiens | Human | PF00069 | 8.0 | pIC50 | TTD_MultiTarget |
| P24864 | CCNE1 | Homo sapiens | Human | PF02984 PF00134 | 6.8 | IC50 | ChEMBL |
| Q00535 | CDK5 | Homo sapiens | Human | PF00069 | 6.7 | IC50 | ChEMBL;BindingDB |
| Q15078 | CDK5R1 | Homo sapiens | Human | PF03261 | 6.7 | IC50 | ChEMBL;BindingDB |
| P20248 | CCNA2 | Homo sapiens | Human | PF02984 PF00134 PF16500 | 6.7 | IC50 | ChEMBL |
| P50750 | CDK9 | Homo sapiens | Human | PF00069 | 6.6 | IC50 | ChEMBL;BindingDB |
| P48730 | CSNK1D | Homo sapiens | Human | PF00069 | 6.6 | Kd | ChEMBL;BindingDB |
| P49674 | CSNK1E | Homo sapiens | Human | PF00069 | 6.5 | Kd | ChEMBL;BindingDB |
| O60563 | CCNT1 | Homo sapiens | Human | PF00134 PF21797 | 6.4 | IC50 | ChEMBL;BindingDB |
| P14635 | CCNB1 | Homo sapiens | Human | PF02984 PF00134 | 6.3 | IC50 | ChEMBL |
| P51946 | CCNH | Homo sapiens | Human | PF16899 PF00134 | 6.3 | IC50 | ChEMBL;BindingDB |
| P50613 | CDK7 | Homo sapiens | Human | PF00069 | 6.3 | IC50 | ChEMBL;BindingDB |
| O96020 | CCNE2 | Homo sapiens | Human | PF02984 PF00134 | 6.3 | IC50 | ChEMBL |
| O95067 | CCNB2 | Homo sapiens | Human | PF02984 PF00134 | 6.3 | IC50 | ChEMBL |
| Q8WWL7 | CCNB3 | Homo sapiens | Human | PF02984 PF00134 | 6.3 | IC50 | ChEMBL |
| P78396 | CCNA1 | Homo sapiens | Human | PF02984 PF00134 PF16500 | 6.2 | IC50 | ChEMBL |
| Q9HAZ1 | CLK4 | Homo sapiens | Human | PF00069 | 6.2 | IC50 | ChEMBL |
| P49760 | CLK2 | Homo sapiens | Human | PF00069 | 6.2 | Kd | ChEMBL;BindingDB |
| Q00536 | CDK16 | Homo sapiens | Human | PF00069 | 6.0 | Kd | ChEMBL;BindingDB |
DrugBank Target Actions (8)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P35354 | PTGS2 | Prostaglandin G/H synthase 2 | inhibitor | enzymes |
| P27361 | MAPK3 | Mitogen-activated protein kinase 3 | binder | targets |
| P28482 | MAPK1 | Mitogen-activated protein kinase 1 | binder | targets |
| P49674 | CSNK1E | Casein kinase I isoform epsilon | binder | targets |
| P50750 | CDK9 | Cyclin-dependent kinase 9 | binder | targets |
| P06493 | CDK1 | Cyclin-dependent kinase 1 | inhibitor | targets |
| P24941 | CDK2 | Cyclin-dependent kinase 2 | inhibitor | targets |
| P50613 | CDK7 | Cyclin-dependent kinase 7 | inhibitor | targets |