Molecule Details
| InChIKey | AILRADAXUVEEIR-UHFFFAOYSA-N |
|---|---|
| Compound Name | Brigatinib |
| Canonical SMILES | COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 75 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.17 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12267 |
|---|---|
| Drug Name | Brigatinib |
| CAS Number | 1197953-54-0 |
| Groups | approved investigational |
| ATC Codes | L01ED04 |
| Description | Brigatinib, originally named AP26113, is a reversible dual inhibitor of anaplastic lymphoma kinase (ALK) and epidermal growth factor receptor (EGFR). It presents selectivity against the mutant forms of EGFR compared to the wild-type.[A31311] It also exhibits selectivity against 9 different Crizotini... |
Categories: Anaplastic lymphoma kinase (ALK) inhibitors Antineoplastic Agents Antineoplastic and Immunomodulating Agents BCRP/ABCG2 Inhibitors BCRP/ABCG2 Substrates Cytochrome P-450 CYP2C8 Substrates Cytochrome P-450 CYP2C8 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP3A Inducers Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inducers Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates with a Narrow Therapeutic Index Cytochrome P-450 Enzyme Inducers Cytochrome P-450 Substrates Kinase Inhibitor MATE 1 Inhibitors MATE 2 Inhibitors MATE inhibitors Narrow Therapeutic Index Drugs Protein Kinase Inhibitors Tyrosine Kinase Inhibitors
Cross-references: BindingDB: 50185140 CHEMBL3545311 ChemSpider: 34982928 Drugs Product Database (DPD): 22968 PDB: 6GY PharmGKB: PA166163482 PubChem:68165256 PubChem:347828538 RxCUI: 1921217 Wikipedia: Brigatinib ZINC: ZINC000148723177
Target Activities (75)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P16591 | FER | Homo sapiens | Human | PF00611 PF07714 PF00017 | 8.9 | IC50 | ChEMBL |
| P08922 | ROS1 | Homo sapiens | Human | PF00041 PF07714 | 8.7 | IC50 | ChEMBL;BindingDB |
| P36888 | FLT3 | Homo sapiens | Human | PF00047 PF07714 | 8.7 | IC50 | ChEMBL;BindingDB |
| P07332 | FES | Homo sapiens | Human | PF00611 PF07714 PF00017 | 8.5 | IC50 | ChEMBL |
| Q05397 | PTK2 | Homo sapiens | Human | PF21477 PF00373 PF18038 PF03623 PF07714 | 8.4 | IC50 | ChEMBL |
| Q13882 | PTK6 | Homo sapiens | Human | PF07714 PF00017 PF00018 | 8.4 | IC50 | ChEMBL |
| Q9BXA7 | TSSK1B | Homo sapiens | Human | PF00069 | 8.4 | IC50 | ChEMBL |
| O96017 | CHEK2 | Homo sapiens | Human | PF00498 PF00069 | 8.2 | IC50 | ChEMBL |
| Q9UM73 | ALK | Homo sapiens | Human | PF12810 PF00629 PF07714 | 7.9 | IC50 | ChEMBL;BindingDB |
| Q15349 | RPS6KA2 | Homo sapiens | Human | PF00069 PF00433 | 7.9 | IC50 | ChEMBL |
| P29376 | LTK | Homo sapiens | Human | PF12810 PF07714 | 7.8 | IC50 | ChEMBL |
| Q96SW2 | CRBN | Homo sapiens | Human | PF02190 PF03226 | 7.8 | IC50 | ChEMBL |
| P31431 | SDC4 | Homo sapiens | Human | PF01034 | 7.8 | IC50 | ChEMBL |
| P04233 | CD74 | Homo sapiens | Human | PF09307 PF08831 PF00086 | 7.8 | IC50 | ChEMBL |
| P07947 | YES1 | Homo sapiens | Human | PF07714 PF00017 PF00018 | 7.7 | IC50 | ChEMBL |
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 7.7 | IC50 | ChEMBL;BindingDB |
| P49759 | CLK1 | Homo sapiens | Human | PF00069 | 7.6 | IC50 | ChEMBL |
| Q14289 | PTK2B | Homo sapiens | Human | PF21477 PF00373 PF18038 PF03623 PF07714 | 7.6 | IC50 | ChEMBL |
| P51812 | RPS6KA3 | Homo sapiens | Human | PF00069 PF00433 | 7.6 | IC50 | ChEMBL |
| P07949 | RET | Homo sapiens | Human | PF00028 PF07714 PF17756 PF17812 PF17813 PF22540 | 7.6 | IC50 | ChEMBL |
| Q15303 | ERBB4 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 7.6 | IC50 | ChEMBL |
| Q13557 | CAMK2D | Homo sapiens | Human | PF08332 PF00069 | 7.5 | IC50 | ChEMBL |
| O14757 | CHEK1 | Homo sapiens | Human | PF00069 | 7.5 | IC50 | ChEMBL |
| Q15418 | RPS6KA1 | Homo sapiens | Human | PF00069 PF00433 | 7.5 | IC50 | ChEMBL |
| P04626 | ERBB2 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 7.4 | IC50 | ChEMBL |
| Q9UK32 | RPS6KA6 | Homo sapiens | Human | PF00069 PF00433 | 7.4 | IC50 | ChEMBL |
| P08069 | IGF1R | Homo sapiens | Human | PF00757 PF07714 PF01030 | 7.4 | IC50 | ChEMBL;BindingDB |
| P14616 | INSRR | Homo sapiens | Human | PF00041 PF00757 PF07714 PF01030 | 7.3 | IC50 | ChEMBL |
| Q9HC35 | EML4 | Homo sapiens | Human | PF23409 PF23414 PF03451 | 7.3 | IC50 | ChEMBL |
| O60285 | NUAK1 | Homo sapiens | Human | PF00069 | 7.3 | IC50 | ChEMBL;BindingDB |
| Q13555 | CAMK2G | Homo sapiens | Human | PF08332 PF00069 | 7.3 | IC50 | ChEMBL |
| Q5S007 | LRRK2 | Homo sapiens | Human | PF23745 PF23744 PF23748 PF16095 PF25497 PF13855 PF00069 PF08477 | 7.3 | IC50 | ChEMBL |
| P42685 | FRK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 7.3 | IC50 | ChEMBL |
| P35916 | FLT4 | Homo sapiens | Human | PF07679 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 | 7.2 | IC50 | ChEMBL |
| P08581 | MET | Homo sapiens | Human | PF07714 PF01437 PF01403 PF01833 | 7.2 | IC50 | ChEMBL;BindingDB |
| P11362 | FGFR1 | Homo sapiens | Human | PF07679 PF00047 PF07714 | 7.1 | IC50 | ChEMBL |
| Q96RR4 | CAMKK2 | Homo sapiens | Human | PF00069 | 7.1 | IC50 | ChEMBL |
| Q9BUB5 | MKNK1 | Homo sapiens | Human | PF00069 | 7.1 | IC50 | ChEMBL |
| Q7KZI7 | MARK2 | Homo sapiens | Human | PF02149 PF00069 PF00627 | 7.0 | IC50 | ChEMBL |
| O94806 | PRKD3 | Homo sapiens | Human | PF00130 PF00169 PF00069 PF25525 | 7.0 | IC50 | ChEMBL |
| P15735 | PHKG2 | Homo sapiens | Human | PF00069 | 7.0 | IC50 | ChEMBL |
| P10721 | KIT | Homo sapiens | Human | PF00047 PF07714 | 7.0 | IC50 | ChEMBL |
| O94804 | STK10 | Homo sapiens | Human | PF00069 PF12474 | 6.9 | IC50 | ChEMBL |
| P27448 | MARK3 | Homo sapiens | Human | PF02149 PF00069 PF00627 | 6.9 | IC50 | ChEMBL |
| Q8IWQ3 | BRSK2 | Homo sapiens | Human | PF21122 PF00069 PF21115 | 6.9 | IC50 | ChEMBL |
| Q9P0L2 | MARK1 | Homo sapiens | Human | PF02149 PF00069 PF00627 | 6.9 | IC50 | ChEMBL |
| P51451 | BLK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.9 | IC50 | ChEMBL |
| Q96PF2 | TSSK2 | Homo sapiens | Human | PF00069 | 6.9 | IC50 | ChEMBL |
| O14965 | AURKA | Homo sapiens | Human | PF00069 | 6.8 | IC50 | ChEMBL |
| O60674 | JAK2 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.8 | IC50 | ChEMBL |
| P12931 | SRC | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.8 | IC50 | ChEMBL |
| P22455 | FGFR4 | Homo sapiens | Human | PF07679 PF13927 PF07714 | 6.7 | IC50 | ChEMBL |
| P06213 | INSR | Homo sapiens | Human | PF00757 PF17870 PF07714 PF01030 | 6.7 | IC50 | ChEMBL;BindingDB |
| Q15139 | PRKD1 | Homo sapiens | Human | PF00130 PF00169 PF00069 PF25525 | 6.7 | IC50 | ChEMBL |
| P06241 | FYN | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.7 | IC50 | ChEMBL |
| P08631 | HCK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.7 | IC50 | ChEMBL |
| P21802 | FGFR2 | Homo sapiens | Human | PF07679 PF13927 PF07714 | 6.7 | IC50 | ChEMBL |
| P80192 | MAP3K9 | Homo sapiens | Human | PF07714 PF14604 | 6.7 | IC50 | ChEMBL |
| P00519 | ABL1 | Homo sapiens | Human | PF08919 PF07714 PF00017 PF00018 | 6.6 | IC50 | ChEMBL |
| P07948 | LYN | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.6 | IC50 | ChEMBL |
| P49760 | CLK2 | Homo sapiens | Human | PF00069 | 6.6 | IC50 | ChEMBL |
| Q9BZL6 | PRKD2 | Homo sapiens | Human | PF00130 PF00169 PF00069 PF25525 | 6.5 | IC50 | ChEMBL |
| P41240 | CSK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.5 | IC50 | ChEMBL |
| Q8TDC3 | BRSK1 | Homo sapiens | Human | PF21122 PF00069 PF21115 | 6.5 | IC50 | ChEMBL |
| P07333 | CSF1R | Homo sapiens | Human | PF00047 PF25305 PF07714 | 6.5 | IC50 | ChEMBL |
| P22607 | FGFR3 | Homo sapiens | Human | PF21165 PF07679 PF13927 PF07714 | 6.5 | IC50 | ChEMBL |
| Q9H0K1 | SIK2 | Homo sapiens | Human | PF00069 PF23312 | 6.3 | IC50 | ChEMBL |
| P09769 | FGR | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.3 | IC50 | ChEMBL |
| Q7L7X3 | TAOK1 | Homo sapiens | Human | PF00069 | 6.3 | IC50 | ChEMBL |
| P06239 | LCK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.3 | IC50 | ChEMBL |
| P40337 | VHL | Homo sapiens | Human | PF01847 PF17211 | 6.3 | IC50 | ChEMBL |
| P53350 | PLK1 | Homo sapiens | Human | PF00069 PF00659 | 6.2 | IC50 | ChEMBL |
| Q06187 | BTK | Homo sapiens | Human | PF00779 PF00169 PF07714 PF00017 PF00018 | 6.2 | IC50 | ChEMBL |
| P35968 | KDR | Homo sapiens | Human | PF07679 PF00047 PF13895 PF22971 PF07714 PF21339 PF17988 PF22854 | 6.1 | IC50 | ChEMBL |
| Q14680 | MELK | Homo sapiens | Human | PF02149 PF00069 PF21594 | 6.0 | IC50 | ChEMBL |
DrugBank Target Actions (19)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P08684 | CYP3A4 | Cytochrome P450 3A Subfamily | inducer | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | substrate | enzymes |
| P06213 | INSR | Insulin receptor | binding | targets |
| P00519 | ABL1 | Tyrosine-protein kinase ABL1 | inhibitor | targets |
| P00533 | EGFR | Epidermal growth factor receptor | inhibitor | targets |
| P04626 | ERBB2 | Receptor tyrosine-protein kinase erbB-2 | inhibitor | targets |
| P08069 | IGF1R | Insulin-like growth factor 1 receptor | inhibitor | targets |
| P08581 | MET | Hepatocyte growth factor receptor | inhibitor | targets |
| P36888 | FLT3 | Receptor-type tyrosine-protein kinase FLT3 | inhibitor | targets |
| Q15303 | ERBB4 | Receptor tyrosine-protein kinase erbB-4 | inhibitor | targets |
| Q9UM73 | ALK | ALK tyrosine kinase receptor | inhibitor | targets |
| O15245 | SLC22A1 | Solute carrier family 22 member 1 | binder | transporters |
| Q2M3G0 | Q2M3G0 | ATP-binding cassette sub-family B member 5 | inhibitor | transporters |
| Q86VL8 | SLC47A2 | Multidrug and toxin extrusion protein 2 | inhibitor | transporters |
| Q96FL8 | SLC47A1 | Multidrug and toxin extrusion protein 1 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 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 |