Compound Detail

CHEMBL206834

BAFETINIB

🧪 Phase II

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🧪 Phase II

Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL206834
Name	BAFETINIB
Phase	Phase II
Structure Type	MOL
InChI Key	ZGBAJMQHJDFTQJ-DEOSSOPVSA-N

Known Names

Bafetinib CNS-9 INNO-406 NS-187

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

576.6

MW (Da)

5.39

ALogP

HBA

HBD

99.2

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

USAN Stem	-tinib
USAN Year	2008

Extended Properties

Molecular Formula	C30H31F3N8O
MW	576.63
Aromatic Rings	4
Heavy Atoms	42
NP-Likeness	-1.90

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Tyrosine-protein kinase ABL inhibitor	INHIBITOR	Tyrosine-protein kinase ABL1	✓	✓
Tyrosine-protein kinase Lyn inhibitor	INHIBITOR	Tyrosine-protein kinase Lyn	✓	✓

Indications

Leukemia, Lymphocytic, Chronic, B-Cell Prostatic Neoplasms, Castration-Resistant

Activity Summary

Kd 32 meas. best 8.0

IC50 6 meas. best 8.24

EC50 2 meas. best 5.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bcr/Abl fusion protein CHEMBL2096618	IC50	8.24	8.24	5.8	1
Tyrosine-protein kinase ABL2 CHEMBL4014	Kd	8.0	8.0	10.0	1
K562 CHEMBL385	IC50	7.96	7.96	11.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	7.96	7.84	11.0	2
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	7.85	7.85	14.0	1
Breakpoint cluster region protein CHEMBL5146	Kd	7.82	7.82	15.0	1
MAP kinase-activated protein kinase 3 CHEMBL4670	Kd	7.64	7.64	23.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.58	7.58	26.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	7.58	7.58	26.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	7.32	7.32	48.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Kd	7.19	7.19	65.0	1
Ephrin type-A receptor 2 CHEMBL2068	Kd	7.05	7.05	90.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Kd	6.62	6.62	239.0	1
Tyrosine-protein kinase Lck CHEMBL258	Kd	6.53	6.53	294.0	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Kd	6.52	6.52	304.0	1
Ephrin type-A receptor 5 CHEMBL3987	Kd	6.46	6.46	345.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Kd	6.37	6.37	428.0	1
Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199	Kd	6.3	6.3	506.0	1
Mitogen-activated protein kinase 14 CHEMBL260	Kd	6.27	6.27	536.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	Kd	5.95	5.95	1135.0	1
Myosin light chain kinase, smooth muscle CHEMBL2428	Kd	5.92	5.92	1209.0	1
Plasmodium falciparum CHEMBL364	EC50	5.89	5.89	1300.0	1
Ephrin type-B receptor 4 CHEMBL5147	Kd	5.89	5.89	1299.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Kd	5.84	5.84	1444.0	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	Kd	5.83	5.83	1469.0	1
Mitogen-activated protein kinase 11 CHEMBL3961	Kd	5.76	5.76	1723.0	1
Ephrin type-A receptor 4 CHEMBL3988	Kd	5.7	5.7	1980.0	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Kd	5.69	5.69	2059.0	1
Tyrosine-protein kinase CSK CHEMBL2634	Kd	5.67	5.67	2154.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Kd	5.62	5.62	2416.0	1
Serine/threonine-protein kinase A-Raf CHEMBL1169596	Kd	5.54	5.54	2893.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	5.5	5.5	3132.0	1
Ephrin type-B receptor 3 CHEMBL4901	Kd	5.34	5.34	4546.0	1
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma CHEMBL1770034	Kd	5.21	5.21	6185.0	1
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	Kd	5.16	5.16	6869.0	1
U-937 CHEMBL612794	IC50	5.0	5.0	10000.0	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	4.94	4.94	11392.0	1
Ephrin type-B receptor 2 CHEMBL3290	Kd	4.27	4.27	53198.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	2294.0	ng.hr.mL-1	Mus musculus
Cmax	1146.32	nM	Mus musculus
Cmax	139000.0	nM	Mus musculus
F	32.0	%	Mus musculus
T1/2	1.0	hr	Mus musculus
Tmax	2.0	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bcr/Abl fusion protein	IC50	=	5.8	nM	8.24	Inhibition of BCR-ABL (unknown origin) in presence of [gamma33P]-ATP and ATP by ...	35551036
Tyrosine-protein kinase ABL2	Kd	=	10.0	nM	8.0	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
K562	IC50	=	11.0	nM	7.96	Antiproliferative activity against K562 cells	16332440
Tyrosine-protein kinase Lyn	IC50	=	11.0	nM	7.96	Inhibition of human Lyn kinase expressed in Sf9 cells	17376680
Epithelial discoidin domain-containing receptor 1	Kd	=	14.0	nM	7.85	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Breakpoint cluster region protein	Kd	=	15.0	nM	7.82	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase Lyn	IC50	=	19.0	nM	7.72	Inhibition of LYN (unknown origin) in presence of [gamma33P]-ATP and ATP by ELIS...	35551036
MAP kinase-activated protein kinase 3	Kd	=	23.0	nM	7.64	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase ABL1	IC50	=	26.0	nM	7.58	Inhibition of human Abl kinase expressed in Sf9 cells	17376680
Tyrosine-protein kinase ABL1	Kd	=	26.0	nM	7.58	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Discoidin domain-containing receptor 2	Kd	=	48.0	nM	7.32	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase kinase kinase 20	Kd	=	65.0	nM	7.19	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Ephrin type-A receptor 2	Kd	=	90.0	nM	7.05	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase Lyn	Kd	=	239.0	nM	6.62	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase Lck	Kd	=	294.0	nM	6.53	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
MAP kinase-activated protein kinase 2	Kd	=	304.0	nM	6.52	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Ephrin type-A receptor 5	Kd	=	345.0	nM	6.46	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase FRK	Kd	=	428.0	nM	6.37	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Receptor-interacting serine/threonine-protein kinase 3	Kd	=	506.0	nM	6.3	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase 14	Kd	=	536.0	nM	6.27	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303304	Fibroblast	17
-	10.6019/CHEMBL5303304	HEK-293T	6
35551036	10.1016/j.ejmech.2022.114442	ADMET	5
29191878	10.1126/science.aan4368	Unchecked	4
16332440	10.1016/j.bmcl.2005.11.042	Bcr/Abl fusion protein	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
29191878	10.1126/science.aan4368	Very long-chain specific acyl-CoA dehydrogenase, mitochondrial	1
29191878	10.1126/science.aan4368	Activin receptor type-2B	1
29191878	10.1126/science.aan4368	Activin receptor type-1B	1
38214254	10.1021/acs.jmedchem.3c02046	Plasmodium falciparum	1
29191878	10.1126/science.aan4368	Actin-related protein 2	1
29191878	10.1126/science.aan4368	Long-chain-fatty-acid--CoA ligase 5	1
29191878	10.1126/science.aan4368	Peroxisomal acyl-coenzyme A oxidase 3	1
29191878	10.1126/science.aan4368	Peroxisomal acyl-coenzyme A oxidase 1	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 10	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL2	1
29191878	10.1126/science.aan4368	AP2-associated protein kinase 1	1
17376680	10.1016/j.bmcl.2007.03.002	Tyrosine-protein kinase Lyn	1
17376680	10.1016/j.bmcl.2007.03.002	Tyrosine-protein kinase ABL1	1

Data from ChEMBL 36 via Core Engine