Molecule Details
| InChIKey | AHJRHEGDXFFMBM-UHFFFAOYSA-N |
|---|---|
| Compound Name | Palbociclib |
| Canonical SMILES | CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 28 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.85 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB09073 |
|---|---|
| Drug Name | Palbociclib |
| CAS Number | 571190-30-2 |
| Groups | approved investigational |
| ATC Codes | L01EF01 |
| Description | Palbociclib is a piperazine pyridopyrimidine[A176792] that acts in the cell cycle machinery. It is a second generation cyclin-dependent kinase inhibitor[A176798] selected from a group of pyridopyrimidine compounds due to its favorable physical and pharmaceutical properties.[A176810] Palbociclib was ... |
Categories: Antineoplastic Agents Antineoplastic and Immunomodulating Agents BCRP/ABCG2 Inhibitors BCRP/ABCG2 Substrates Cyclin-Dependent Kinases, antagonists & inhibitors Cyclin-dependent kinase (CDK) inhibitors Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (weak) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates with a Narrow Therapeutic Index Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Enzyme Inhibitors Immunosuppressive Agents Kinase Inhibitor Myelosuppressive Agents Narrow Therapeutic Index Drugs OCT1 inhibitors P-glycoprotein inhibitors P-glycoprotein substrates P-glycoprotein substrates with a Narrow Therapeutic Index Protein Kinase Inhibitors
Cross-references: BindingDB: 6309 ChEBI: 85993 CHEMBL189963 ChemSpider: 4487437 Drugs Product Database (DPD): 22703 D10372 PDB: LQQ PharmGKB: PA166153469 PubChem:5330286 PubChem:310265004 RxCUI: 1601374 Wikipedia: Palbociclib ZINC: ZINC000003938686
Target Activities (28)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q86WV6 | STING1 | Homo sapiens | Human | PF15009 PF23417 | 8.2 | Kd | ChEMBL |
| P30281 | CCND3 | Homo sapiens | Human | PF02984 PF00134 | 8.2 | IC50 | ChEMBL |
| P11802 | CDK4 | Homo sapiens | Human | PF00069 | 8.0 | IC50 | ChEMBL;BindingDB |
| P24385 | CCND1 | Homo sapiens | Human | PF02984 PF00134 | 8.0 | IC50 | ChEMBL;BindingDB |
| P30279 | CCND2 | Homo sapiens | Human | PF02984 PF00134 | 7.8 | IC50 | ChEMBL;BindingDB |
| Q00534 | CDK6 | Homo sapiens | Human | PF00069 | 7.8 | IC50 | ChEMBL;BindingDB |
| Q9HAZ1 | CLK4 | Homo sapiens | Human | PF00069 | 7.7 | Ki | ChEMBL |
| P52333 | JAK3 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 7.2 | IC50 | ChEMBL;BindingDB |
| Q9Y463 | DYRK1B | Homo sapiens | Human | PF00069 | 7.0 | Ki | ChEMBL |
| O43293 | DAPK3 | Homo sapiens | Human | PF00069 | 6.9 | Ki | ChEMBL |
| O75116 | ROCK2 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 6.9 | Ki | ChEMBL |
| P48426 | PIP4K2A | Homo sapiens | Human | PF01504 | 6.7 | Kd | ChEMBL |
| P20248 | CCNA2 | Homo sapiens | Human | PF02984 PF00134 PF16500 | 6.6 | IC50 | ChEMBL |
| P24941 | CDK2 | Homo sapiens | Human | PF00069 | 6.6 | IC50 | ChEMBL;BindingDB |
| O60563 | CCNT1 | Homo sapiens | Human | PF00134 PF21797 | 6.6 | Ki | ChEMBL;BindingDB |
| P49759 | CLK1 | Homo sapiens | Human | PF00069 | 6.6 | Kd | ChEMBL |
| P49760 | CLK2 | Homo sapiens | Human | PF00069 | 6.5 | Ki | ChEMBL |
| Q00535 | CDK5 | Homo sapiens | Human | PF00069 | 6.5 | Ki | ChEMBL |
| O94806 | PRKD3 | Homo sapiens | Human | PF00130 PF00169 PF00069 PF25525 | 6.4 | Ki | ChEMBL |
| P67870 | CSNK2B | Homo sapiens | Human | PF01214 | 6.3 | Kd | ChEMBL |
| P19784 | CSNK2A2 | Homo sapiens | Human | PF00069 | 6.3 | Kd | ChEMBL |
| Q7L7X3 | TAOK1 | Homo sapiens | Human | PF00069 | 6.3 | Ki | ChEMBL |
| P50750 | CDK9 | Homo sapiens | Human | PF00069 | 6.2 | IC50 | ChEMBL;BindingDB |
| Q13557 | CAMK2D | Homo sapiens | Human | PF08332 PF00069 | 6.2 | IC50 | ChEMBL |
| P68400 | CSNK2A1 | Homo sapiens | Human | PF00069 | 6.1 | Kd | ChEMBL |
| P51812 | RPS6KA3 | Homo sapiens | Human | PF00069 PF00433 | 6.1 | Ki | ChEMBL |
| Q13627 | DYRK1A | Homo sapiens | Human | PF00069 | 6.1 | Ki | ChEMBL |
| Q13131 | PRKAA1 | Homo sapiens | Human | PF16579 PF21147 PF00069 | 6.0 | Ki | ChEMBL |
DrugBank Target Actions (11)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02768 | ALB | Albumin | binder | carriers |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| Q06520 | SULT2A1 | Sulfotransferase 2A1 | substrate | enzymes |
| P11802 | CDK4 | Cyclin-dependent kinase 4 | inhibitor | targets |
| Q00534 | CDK6 | Cyclin-dependent kinase 6 | inhibitor | targets |
| O15245 | SLC22A1 | Solute carrier family 22 member 1 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |