Molecule Details
| InChIKey | FWLMVFUGMHIOAA-UHFFFAOYSA-N |
|---|---|
| Compound Name | Defactinib |
| Canonical SMILES | CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 26 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.8 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12282 |
|---|---|
| Drug Name | Defactinib |
| CAS Number | 1073154-85-4 |
| Groups | approved investigational |
| ATC Codes | nan |
| Description | Defactinib is a small molecule kinase inhibitor targeted against focal adhesion kinase (FAK) and proline-rich tyrosine kinase-2 (Pyk2), the two members of the FAK family of nonreceptor tyrosine kinases.[L53198,L53208] FAK is important for the integrin-mediated activation of several downstream signal... |
Categories: Acids, Carbocyclic Amides BCRP/ABCG2 Inhibitors BCRP/ABCG2 Substrates Benzene Derivatives Benzoates Cytochrome P-450 CYP1A2 Inducers Cytochrome P-450 CYP1A2 Inducers (strength unknown) Cytochrome P-450 CYP2B6 Inducers Cytochrome P-450 CYP2B6 Inducers (strength unknown) Cytochrome P-450 CYP2C9 Inhibitors Cytochrome P-450 CYP2C9 Inhibitors (strength unknown) Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (strength unknown) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inducers Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Focal Adhesion Kinase 1, antagonists & inhibitors MATE 2 Inhibitors MATE inhibitors OATP1B1/SLCO1B1 Inhibitors OATP1B3 inhibitors Sulfones Sulfur Compounds UGT1A1 Inhibitors
Cross-references: BindingDB: 418817 CHEMBL3137331 ChemSpider: 32695161 PDB: 7KD PubChem:25117126 PubChem:347828550 RxCUI: 2714502 Wikipedia: Defactinib ZINC: ZINC000103297739
Target Activities (26)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q05397 | PTK2 | Homo sapiens | Human | PF21477 PF00373 PF18038 PF03623 PF07714 | 8.9 | IC50 | ChEMBL;BindingDB |
| O76039 | CDKL5 | Homo sapiens | Human | PF00069 | 7.8 | Kd | ChEMBL |
| P0DMS8 | ADORA3 | Homo sapiens | Human | PF00001 | 7.6 | Ki | ChEMBL |
| O60674 | JAK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 7.5 | IC50 | ChEMBL;BindingDB |
| Q16620 | NTRK2 | Homo sapiens | Human | PF07679 PF13855 PF16920 PF01462 PF07714 | 7.3 | IC50 | ChEMBL;BindingDB |
| P04629 | NTRK1 | Homo sapiens | Human | PF13855 PF16920 PF07714 PF18613 | 7.2 | IC50 | ChEMBL;BindingDB |
| Q16288 | NTRK3 | Homo sapiens | Human | PF07679 PF00047 PF13855 PF16920 PF01462 PF07714 | 7.2 | IC50 | ChEMBL;BindingDB |
| P80192 | MAP3K9 | Homo sapiens | Human | PF07714 PF14604 | 7.1 | IC50 | ChEMBL |
| Q14289 | PTK2B | Homo sapiens | Human | PF21477 PF00373 PF18038 PF03623 PF07714 | 7.1 | IC50 | ChEMBL;BindingDB |
| P52333 | JAK3 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.9 | IC50 | ChEMBL;BindingDB |
| P29597 | TYK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.9 | IC50 | ChEMBL;BindingDB |
| P49759 | CLK1 | Homo sapiens | Human | PF00069 | 6.6 | IC50 | ChEMBL |
| P35968 | KDR | Homo sapiens | Human | PF07679 PF00047 PF13895 PF22971 PF07714 PF21339 PF17988 PF22854 | 6.6 | IC50 | ChEMBL;BindingDB |
| O14965 | AURKA | Homo sapiens | Human | PF00069 | 6.5 | IC50 | ChEMBL |
| P36888 | FLT3 | Homo sapiens | Human | PF00047 PF07714 | 6.5 | Kd | ChEMBL |
| P20248 | CCNA2 | Homo sapiens | Human | PF02984 PF00134 PF16500 | 6.5 | IC50 | ChEMBL |
| P24941 | CDK2 | Homo sapiens | Human | PF00069 | 6.5 | IC50 | ChEMBL |
| P78396 | CCNA1 | Homo sapiens | Human | PF02984 PF00134 PF16500 | 6.5 | IC50 | ChEMBL |
| P29274 | ADORA2A | Homo sapiens | Human | PF00001 | 6.4 | Ki | ChEMBL |
| P49841 | GSK3B | Homo sapiens | Human | PF00069 | 6.4 | IC50 | ChEMBL |
| Q9P0L2 | MARK1 | Homo sapiens | Human | PF02149 PF00069 PF00627 | 6.3 | IC50 | ChEMBL |
| Q9H093 | NUAK2 | Homo sapiens | Human | PF00069 | 6.3 | Kd | ChEMBL |
| Q9NYV4 | CDK12 | Homo sapiens | Human | PF00069 | 6.1 | Kd | ChEMBL |
| O75716 | STK16 | Homo sapiens | Human | PF00069 | 6.0 | Kd | ChEMBL |
| Q14680 | MELK | Homo sapiens | Human | PF02149 PF00069 PF21594 | 6.0 | Kd | ChEMBL |
| Q16584 | MAP3K11 | Homo sapiens | Human | PF07714 PF14604 | 6.0 | Kd | ChEMBL |
DrugBank Target Actions (16)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P05177 | CYP1A2 | Cytochrome P450 1A2 | inducer | enzymes |
| P20813 | CYP2B6 | Cytochrome P450 2B6 | inducer | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | inhibitor | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | inhibitor | enzymes |
| P22309 | UGT1A1 | UDP-glucuronosyltransferase 1A1 | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | substrate | enzymes |
| Q05397 | PTK2 | Focal adhesion kinase 1 | inhibitor | targets |
| Q14289 | PTK2B | Protein-tyrosine kinase 2-beta | inhibitor | targets |
| Q2M3G0 | Q2M3G0 | ATP-binding cassette sub-family B member 5 | inhibitor | transporters |
| Q86VL8 | SLC47A2 | Multidrug and toxin extrusion protein 2 | inhibitor | transporters |
| Q9NPD5 | SLCO1B3 | Solute carrier organic anion transporter family member 1B3 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | inhibitor | transporters |
| Q9Y6L6 | SLCO1B1 | Solute carrier organic anion transporter family member 1B1 | inhibitor | transporters |
| Q2M3G0 | Q2M3G0 | ATP-binding cassette sub-family B member 5 | substrate | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |