Compound Detail

CHEMBL31965

CANERTINIB

🧪 Phase III

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🧪 Phase III

C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL31965
Name	CANERTINIB
Phase	Phase III
Structure Type	MOL
InChI Key	OMZCMEYTWSXEPZ-UHFFFAOYSA-N

Known Names

Canertinib

123

Targets

386

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

485.9

MW (Da)

4.39

ALogP

HBA

HBD

88.6

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem	-tinib
USAN Year	2002

Extended Properties

Molecular Formula	C24H25ClFN5O3
MW	485.95
Aromatic Rings	3
Heavy Atoms	34
NP-Likeness	-1.82

Activity Summary

Kd 292 meas. best 10.0

IC50 85 meas. best 10.4

EC50 6 meas. best 8.0

Ki 3 meas. best 9.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	10.4	8.6344	0.0	32
Epidermal growth factor receptor CHEMBL203	Kd	10.0	9.5984	0.1	25
Epidermal growth factor receptor CHEMBL203	Ki	9.96	8.72	0.1	3
HCC827 CHEMBL4296422	IC50	9.42	9.42	0.4	1
PC-9 CHEMBL614102	IC50	9.07	9.07	0.9	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.0	9.0	1.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	8.3	7.6027	5.0	11
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Kd	8.19	8.19	6.5	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	IC50	8.15	8.0	7.0	3
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Kd	8.08	7.4633	8.4	3
BaF3 CHEMBL614524	IC50	8.04	8.04	9.2	1
BT-474 CHEMBL614529	EC50	8.0	8.0	10.0	1
NCI-H1975 CHEMBL614348	IC50	7.95	7.38	11.3	3
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	7.66	6.5838	22.0	29
Epidermal growth factor receptor CHEMBL203	EC50	7.66	7.66	22.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	7.54	7.42	29.0	2
Unchecked CHEMBL612545	Kd	7.54	7.54	29.0	1
Cyclin-G-associated kinase CHEMBL4355	Kd	7.36	6.846	44.0	5
Tyrosine-protein kinase Blk CHEMBL2250	Kd	7.35	7.35	45.0	2
HN5 CHEMBL614828	EC50	7.3	7.3	50.0	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	7.22	7.22	60.0	1
Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834	IC50	7.21	6.72	62.0	2
Unchecked CHEMBL612545	IC50	7.15	5.7675	70.2	8
Ephrin type-A receptor 6 CHEMBL4526	Kd	7.14	6.76	72.0	3
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	EC50	7.07	6.7833	85.0	3
Dual specificity mitogen-activated protein kinase kinase 7 CHEMBL3530	Kd	6.96	6.96	110.0	1
Dipeptidyl peptidase 1 CHEMBL2252	IC50	6.92	6.245	120.0	2
A-431 CHEMBL614069	IC50	6.82	6.82	150.0	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	6.73	6.73	185.0	1
Receptor tyrosine-protein kinase erbB-3 CHEMBL5838	Kd	6.68	6.68	210.0	1
MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718	Kd	6.58	6.58	260.0	2
Ephrin type-A receptor 5 CHEMBL3987	Kd	6.57	6.0425	270.0	4
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	Kd	6.52	6.4225	300.0	4
Ephrin type-A receptor 4 CHEMBL3988	Kd	6.51	5.7967	310.0	3
Tyrosine-protein kinase Lck CHEMBL258	Kd	6.5	6.4167	320.0	3
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Kd	6.48	6.48	330.0	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	6.4	6.4	400.0	2
Casein kinase I isoform epsilon CHEMBL4937	Kd	6.38	6.38	420.0	1
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	6.37	5.7625	430.0	4
STE20-like serine/threonine-protein kinase CHEMBL4202	Kd	6.36	5.9533	440.0	3
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Kd	6.35	6.35	450.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	6.31	5.8042	490.0	12
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Kd	6.3	6.13	500.0	2
Tyrosine-protein kinase BTK CHEMBL5251	Kd	6.3	6.005	504.0	4
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	6.22	5.4255	600.0	11
Tyrosine-protein kinase JAK3 CHEMBL2148	Kd	6.2	6.2	630.0	2
Ephrin type-A receptor 3 CHEMBL4954	Kd	6.19	5.85	650.0	3
Ephrin type-B receptor 6 CHEMBL5836	Kd	6.19	6.19	640.0	1
Tyrosine-protein kinase TXK CHEMBL4367	Kd	6.16	6.16	700.0	2
Breakpoint cluster region protein CHEMBL5146	Kd	6.16	6.16	687.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.3833	hr	-
T1/2	0.35	hr	-

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.04	nM	10.4	Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 ...	29523467
Epidermal growth factor receptor	Kd	=	0.1	nM	10.0	Binding constant for EGFR(T790M) kinase domain	22037378
Epidermal growth factor receptor	IC50	=	0.1	nM	10.0	Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to ...	29523467
Epidermal growth factor receptor	Ki	=	0.11	nM	9.96	Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed i...	26756222
Epidermal growth factor receptor	Kd	=	0.13	nM	9.89	Binding constant for EGFR(G719C) kinase domain	18183025
Epidermal growth factor receptor	Kd	=	0.13	nM	9.89	Binding constant for EGFR(G719C) kinase domain	22037378
Epidermal growth factor receptor	Kd	=	0.17	nM	9.77	Binding constant for EGFR(L747-E749del, A750P) kinase domain	22037378
Epidermal growth factor receptor	Kd	=	0.17	nM	9.77	Binding constant for EGFR(L747-E749del, A750P) kinase domain	18183025
Epidermal growth factor receptor	Kd	=	0.19	nM	9.72	Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues)...	30973735
Epidermal growth factor receptor	Kd	=	0.19	nM	9.72	Binding constant for EGFR(S752-I759del) kinase domain	22037378
Epidermal growth factor receptor	Kd	=	0.19	nM	9.72	Binding constant for EGFR(G719S) kinase domain	22037378
Epidermal growth factor receptor	Kd	=	0.19	nM	9.72	Binding constant for EGFR kinase domain	22037378
Epidermal growth factor receptor	Kd	=	0.19	nM	9.72	Binding constant for EGFR(S752-I759del) kinase domain	18183025
Epidermal growth factor receptor	Kd	=	0.19	nM	9.72	Binding constant for EGFR(G719S) kinase domain	18183025
Epidermal growth factor receptor	Kd	=	0.19	nM	9.72	Binding constant for EGFR kinase domain	18183025
Epidermal growth factor receptor	Kd	=	0.22	nM	9.66	Binding constant for EGFR(L861Q) kinase domain	22037378
Epidermal growth factor receptor	Kd	=	0.22	nM	9.66	Binding constant for EGFR(L861Q) kinase domain	18183025
Epidermal growth factor receptor	Kd	=	0.24	nM	9.62	Binding constant for EGFR(L858R) kinase domain	18183025
Epidermal growth factor receptor	Kd	=	0.24	nM	9.62	Binding constant for EGFR(L858R) kinase domain	22037378
Epidermal growth factor receptor	Kd	=	0.26	nM	9.59	Binding constant for EGFR(L747-T751del,Sins) kinase domain	18183025

Literature References

PubMed	DOI	Target Context	# Activities
22037378	10.1038/nbt.1990	Tyrosine-protein kinase ABL1	15
22037378	10.1038/nbt.1990	Epidermal growth factor receptor	12
18183025	10.1038/nbt1358	Epidermal growth factor receptor	10
22037378	10.1038/nbt.1990	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
26254279	10.18632/oncotarget.4214	Epidermal growth factor receptor and ErbB2 (HER1 and HER2)	9
22037378	10.1038/nbt.1990	Mast/stem cell growth factor receptor Kit	8
18183025	10.1038/nbt1358	Tyrosine-protein kinase ABL1	7
15711537	10.1038/nbt1068	Tyrosine-protein kinase ABL1	7
22037378	10.1038/nbt.1990	Receptor-type tyrosine-protein kinase FLT3	7
18408761	10.1038/onc.2008.109	Epidermal growth factor receptor	7
10753475	10.1021/jm990482t	A-431	6
33773286	10.1016/j.ejmech.2021.113328	Protein cereblon/Epidermal growth factor receptor	6
38134304	10.1021/acs.jmedchem.3c01502	Epidermal growth factor receptor	6
18183025	10.1038/nbt1358	Receptor-type tyrosine-protein kinase FLT3	5
24900594	10.1021/ml4002437	Epidermal growth factor receptor	5
18183025	10.1038/nbt1358	Mast/stem cell growth factor receptor Kit	5
29523467	10.1016/j.bmc.2018.02.022	Epidermal growth factor receptor	5
29191878	10.1126/science.aan4368	Unchecked	4
18667312	10.1016/j.bmcl.2008.07.062	Cytoplasmic tyrosine-protein kinase BMX	4
26756222	10.1021/acs.jmedchem.5b01633	Epidermal growth factor receptor	4

Data from ChEMBL 36 via Core Engine