Molecule Details
InChIKeyHAYYBYPASCDWEQ-UHFFFAOYSA-N
Compound NameEntrectinib
Canonical SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
Clinical Status Data-mined Candidate
Targets (Human+Pathogen)47
Pfam Stratification Cross-Family
Avg pChEMBL6.95
SourceChEMBL;BindingDB
2D Structure
2D structure
Activity Profile
DrugBank Annotations
DrugBank ID DB11986
Drug NameEntrectinib
CAS Number1108743-60-7
Groups approved investigational
ATC Codes L01EX14
DescriptionEntrectinib is a tropomyosin receptor tyrosine kinase (TRK) TRKA, TRKB, TRKC, proto-oncogene tyrosine-protein kinase ROS1, and anaplastic lymphoma kinase (ALK) inhibitor.[L8081] It was approved by the FDA in August 2019 for use in the treatment of ROS1-positive metastatic non-small cell lung cancer ...
Categories: Amides Antineoplastic Agents Antineoplastic and Immunomodulating Agents Benzene Derivatives Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates with a Narrow Therapeutic Index Cytochrome P-450 Substrates Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Kinase Inhibitor Narrow Therapeutic Index Drugs P-glycoprotein inhibitors P-glycoprotein substrates P-glycoprotein substrates with a Narrow Therapeutic Index Protein Kinase Inhibitors Pyrazoles QTc Prolonging Agents ROS1 tyrosine kinase inhibitors Tyrosine Kinase Inhibitors
Cross-references: BindingDB: 158154 ChEBI: 195558 CHEMBL1983268 ChemSpider: 24808589 Drugs Product Database (DPD): 23398 PDB: YMX PubChem:25141092 PubChem:347828307 RxCUI: 2197862 Wikipedia: Entrectinib ZINC: ZINC000043204146
Target Activities (47)
Target Gene Organism Category Pfam pChEMBL Type Source
P04629 NTRK1 Homo sapiens Human PF13855 PF16920 PF07714 PF18613 9.0 IC50 ChEMBL;BindingDB
P29376 LTK Homo sapiens Human PF12810 PF07714 8.8 Ki ChEMBL
Q16620 NTRK2 Homo sapiens Human PF07679 PF13855 PF16920 PF01462 PF07714 8.5 IC50 ChEMBL;BindingDB
P16591 FER Homo sapiens Human PF00611 PF07714 PF00017 8.3 Ki ChEMBL
Q16288 NTRK3 Homo sapiens Human PF07679 PF00047 PF13855 PF16920 PF01462 PF07714 8.3 IC50 ChEMBL;BindingDB
P08922 ROS1 Homo sapiens Human PF00041 PF07714 8.2 IC50 ChEMBL;BindingDB
P42685 FRK Homo sapiens Human PF07714 PF00017 PF00018 7.8 Ki ChEMBL
P12931 SRC Homo sapiens Human PF07714 PF00017 PF00018 7.5 Ki ChEMBL
O00444 PLK4 Homo sapiens Human PF00069 PF18190 PF18409 7.4 Ki ChEMBL
O60674 JAK2 Homo sapiens Human PF18379 PF18377 PF17887 PF07714 PF21990 7.4 IC50 ChEMBL;BindingDB
P07333 CSF1R Homo sapiens Human PF00047 PF25305 PF07714 7.4 Ki ChEMBL
P30530 AXL Homo sapiens Human PF00041 PF13927 PF07714 7.4 Ki ChEMBL
Q9UM73 ALK Homo sapiens Human PF12810 PF00629 PF07714 7.3 IC50 ChEMBL;BindingDB
Q9HC35 EML4 Homo sapiens Human PF23409 PF23414 PF03451 7.2 IC50 ChEMBL
Q07912 TNK2 Homo sapiens Human PF09027 PF11555 PF07714 PF22931 PF14604 7.2 IC50 ChEMBL;BindingDB
P23458 JAK1 Homo sapiens Human PF18379 PF18377 PF17887 PF07714 PF21990 7.0 IC50 ChEMBL;BindingDB
Q05397 PTK2 Homo sapiens Human PF21477 PF00373 PF18038 PF03623 PF07714 6.8 IC50 ChEMBL;BindingDB
P10721 KIT Homo sapiens Human PF00047 PF07714 6.8 Ki ChEMBL
P22607 FGFR3 Homo sapiens Human PF21165 PF07679 PF13927 PF07714 6.8 Ki ChEMBL
Q06187 BTK Homo sapiens Human PF00779 PF00169 PF07714 PF00017 PF00018 6.8 Ki ChEMBL
Q9H2G2 SLK Homo sapiens Human PF00069 PF12474 6.8 Ki ChEMBL
P36888 FLT3 Homo sapiens Human PF00047 PF07714 6.8 IC50 ChEMBL;BindingDB
Q13882 PTK6 Homo sapiens Human PF07714 PF00017 PF00018 6.7 IC50 ChEMBL;BindingDB
P07948 LYN Homo sapiens Human PF07714 PF00017 PF00018 6.7 Ki ChEMBL
P35916 FLT4 Homo sapiens Human PF07679 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 6.7 Ki ChEMBL
P51451 BLK Homo sapiens Human PF07714 PF00017 PF00018 6.7 Ki ChEMBL
Q9HAZ1 CLK4 Homo sapiens Human PF00069 6.7 Ki ChEMBL
P06213 INSR Homo sapiens Human PF00757 PF17870 PF07714 PF01030 6.7 IC50 ChEMBL;BindingDB
P11362 FGFR1 Homo sapiens Human PF07679 PF00047 PF07714 6.6 Ki ChEMBL
Q04912 MST1R Homo sapiens Human PF07714 PF01437 PF01403 PF01833 6.6 Ki ChEMBL
Q13131 PRKAA1 Homo sapiens Human PF16579 PF21147 PF00069 6.6 Ki ChEMBL
P08069 IGF1R Homo sapiens Human PF00757 PF07714 PF01030 6.6 IC50 ChEMBL;BindingDB
O14965 AURKA Homo sapiens Human PF00069 6.5 IC50 ChEMBL;BindingDB
P00519 ABL1 Homo sapiens Human PF08919 PF07714 PF00017 PF00018 6.5 Ki ChEMBL
Q96GD4 AURKB Homo sapiens Human PF00069 6.5 IC50 ChEMBL;BindingDB
P52333 JAK3 Homo sapiens Human PF18379 PF18377 PF17887 PF07714 PF21990 6.5 IC50 ChEMBL;BindingDB
P07949 RET Homo sapiens Human PF00028 PF07714 PF17756 PF17812 PF17813 PF22540 6.4 IC50 ChEMBL;BindingDB
P06241 FYN Homo sapiens Human PF07714 PF00017 PF00018 6.4 Ki ChEMBL
P35968 KDR Homo sapiens Human PF07679 PF00047 PF13895 PF22971 PF07714 PF21339 PF17988 PF22854 6.4 Ki ChEMBL
Q12851 MAP4K2 Homo sapiens Human PF00780 PF00069 6.4 Ki ChEMBL
P06239 LCK Homo sapiens Human PF07714 PF00017 PF00018 6.3 Ki ChEMBL
P05129 PRKCG Homo sapiens Human PF00130 PF00168 PF00069 PF00433 6.2 Ki ChEMBL
P43405 SYK Homo sapiens Human PF07714 PF00017 6.2 Ki ChEMBL
Q9Y4K4 MAP4K5 Homo sapiens Human PF00780 PF00069 6.2 Ki ChEMBL
P08581 MET Homo sapiens Human PF07714 PF01437 PF01403 PF01833 6.1 Ki ChEMBL
P17948 FLT1 Homo sapiens Human PF07679 PF00047 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 6.1 Ki ChEMBL
P49760 CLK2 Homo sapiens Human PF00069 6.0 Ki ChEMBL
DrugBank Target Actions (10)
Target Gene Target Name Action Type
P08684 CYP3A4 Cytochrome P450 3A4 substrate enzymes
O60674 JAK2 Tyrosine-protein kinase JAK2 inhibitor targets
P04629 NTRK1 High affinity nerve growth factor receptor inhibitor targets
P08922 ROS1 Proto-oncogene tyrosine-protein kinase ROS inhibitor targets
Q07912 TNK2 Activated CDC42 kinase 1 inhibitor targets
Q16288 NTRK3 NT-3 growth factor receptor inhibitor targets
Q16620 NTRK2 BDNF/NT-3 growth factors receptor inhibitor targets
Q9UM73 ALK ALK tyrosine kinase receptor inhibitor targets
P08183 ABCB1 ATP-dependent translocase ABCB1 inhibitor transporters
P08183 ABCB1 ATP-dependent translocase ABCB1 substrate transporters