Compound Detail

CHEMBL1738757

REBASTINIB

🧪 Phase II

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🧪 Phase II

CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1738757
Name	REBASTINIB
Phase	Phase II
Structure Type	MOL
InChI Key	WVXNSAVVKYZVOE-UHFFFAOYSA-N

Known Names

Dcc-2036 DCC-2036 FREE BASE DP-1919 Rebastinib

118

Targets

195

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

553.6

MW (Da)

6.05

ALogP

HBA

HBD

123.1

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem	-tinib
USAN Year	2012

Extended Properties

Molecular Formula	C30H28FN7O3
MW	553.60
Aromatic Rings	5
Heavy Atoms	41
NP-Likeness	-1.85

Mechanism of Action

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

Indications

Breast Neoplasms Leukemia, Myelogenous, Chronic, BCR-ABL Positive Neoplasms

Activity Summary

IC50 129 meas. best 9.12

Kd 64 meas. best 8.7

EC50 2 meas. best 7.73

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	9.12	8.725	0.8	14
Unchecked CHEMBL612545	IC50	9.12	7.8729	0.8	7
Tyrosine-protein kinase Blk CHEMBL2250	IC50	8.92	8.92	1.2	1
Tyrosine-protein kinase Yes CHEMBL2073	IC50	8.82	8.3	1.5	3
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.7	8.7	2.0	2
Dual specificity testis-specific protein kinase 2 CHEMBL2069163	Kd	8.7	8.7	2.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.4	8.4	4.0	1
BaF3 CHEMBL614524	IC50	8.27	7.3761	5.4	18
High affinity nerve growth factor receptor CHEMBL2815	IC50	8.26	8.26	5.5	2
K562 CHEMBL385	IC50	8.26	8.26	5.5	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	8.26	8.26	5.5	1
Angiopoietin-1 receptor CHEMBL4128	IC50	8.22	8.22	6.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	8.2	8.2	6.3	1
Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776	IC50	8.2	8.2	6.3	1
Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464	IC50	8.19	8.19	6.5	1
Cyclin-dependent kinase 17 CHEMBL5790	Kd	8.15	8.15	7.0	1
Tyrosine-protein kinase Mer CHEMBL5331	IC50	8.12	8.12	7.6	1
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	8.0	8.0	10.0	1
Misshapen-like kinase 1 CHEMBL5518	IC50	7.96	7.96	11.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	7.92	7.92	12.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	7.89	7.715	13.0	2
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.85	7.85	14.0	1
Ephrin type-A receptor 6 CHEMBL4526	IC50	7.77	7.77	17.0	1
BCR/ABL1 CHEMBL4523652	IC50	7.75	7.645	18.0	2
Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199	IC50	7.73	7.73	18.6	1
Regulator of chromosome condensation CHEMBL6067623	EC50	7.73	7.73	18.7	1
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	7.72	7.72	19.0	1
Tyrosine-protein kinase CSK CHEMBL2634	IC50	7.6	7.6	25.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.47	7.47	34.0	1
Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872	IC50	7.46	7.46	35.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	7.46	7.46	35.0	1
Tyrosine-protein kinase FRK CHEMBL4223	IC50	7.43	7.43	37.0	1
Tyrosine-protein kinase Fgr CHEMBL4454	IC50	7.42	7.42	38.0	1
NT-3 growth factor receptor CHEMBL5608	IC50	7.42	7.42	38.0	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	IC50	7.41	7.41	39.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	7.4	7.4	40.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	7.38	7.38	42.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	IC50	7.35	7.35	45.0	1
Serine/threonine-protein kinase 10 CHEMBL3981	IC50	7.33	7.33	47.0	1
Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334	Kd	7.26	7.26	55.0	1
Protein-tyrosine kinase 6 CHEMBL4601	IC50	7.23	7.23	59.0	1
LIM domain kinase 1 CHEMBL3836	IC50	7.21	7.21	61.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	7.19	7.19	64.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	7.16	7.16	70.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	Kd	7.14	7.14	72.0	1
Ephrin type-A receptor 7 CHEMBL4602	IC50	7.06	7.06	88.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	IC50	7.06	7.06	87.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	IC50	7.05	7.05	90.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	IC50	7.0	7.0	99.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	6.96	6.96	110.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	162488.0	ng.hr.mL-1	Mus musculus
AUC	162568.0	ng.hr.mL-1	Mus musculus
AUC	651387.0	ng.hr.mL-1	Mus musculus
AUC	651534.0	ng.hr.mL-1	Mus musculus
AUC	93540.0	ng.hr.mL-1	Mus musculus
AUC	98469.0	ng.hr.mL-1	Mus musculus
AUC	222518.0	ng.hr.mL-1	Mus musculus
AUC	256486.0	ng.hr.mL-1	Mus musculus
Cmax	42774.57	nM	Mus musculus
Cmax	147453.03	nM	Mus musculus
Cmax	14817.56	nM	Mus musculus
Cmax	27276.01	nM	Mus musculus
MRT	4.46	hr	Mus musculus
MRT	4.73	hr	Mus musculus
MRT	7.83	hr	Mus musculus
MRT	11.8	hr	Mus musculus
T1/2	2.12	hr	Mus musculus
T1/2	1.9	hr	Mus musculus
T1/2	5.59	hr	Mus musculus
T1/2	8.1	hr	Mus musculus
T1/2	6.533	hr	Homo sapiens
T1/2	6.7	hr	Homo sapiens
T1/2	8.967	hr	Homo sapiens
Tmax	2.0	hr	Mus musculus
Tmax	2.0	hr	Mus musculus
Tmax	2.0	hr	Mus musculus
Tmax	4.0	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ABL1	IC50	=	0.75	nM	9.12	Inhibition of ABL (unknown origin)	35033885
Tyrosine-protein kinase ABL1	IC50	=	0.75	nM	9.12	Inhibition of human N-terminal his tagged unphosphorylated native ABL1 (229 to 4...	21481795
Unchecked	IC50	=	0.75	nM	9.12	Inhibition of human ABL	21481795
Tyrosine-protein kinase ABL1	IC50	=	0.75	nM	9.12	Inhibition of human N-terminal his tagged native ABL1 (229 to 499 residues) expr...	21481795
Tyrosine-protein kinase ABL1	IC50	=	0.8	nM	9.1	Inhibition of wild type Abl (unknown origin)	35551036
Tyrosine-protein kinase ABL1	IC50	=	0.8	nM	9.1	Inhibition of human N-terminal his tagged native ABL1 (229 to 499 residues) expr...	21481795
Tyrosine-protein kinase ABL1	IC50	=	0.88	nM	9.06	Inhibition of human N-terminal his tagged native ABL1 (229 to 499 residues) expr...	21481795
Tyrosine-protein kinase Blk	IC50	=	1.2	nM	8.92	Inhibition of human wild type BLK using PolyEY as substrate preincubated for 2 h...	21481795
Unchecked	IC50	=	1.4	nM	8.85	Inhibition of Abl H369P mutant (unknown origin)	35551036
Tyrosine-protein kinase ABL1	IC50	=	1.4	nM	8.85	Inhibition of human ABL1 H396P mutant (229 to 499 residues) using ABLtide as sub...	21481795
Tyrosine-protein kinase Yes	IC50	=	1.5	nM	8.82	Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activ...	23787099
Dual specificity testis-specific protein kinase 2	Kd	=	2.0	nM	8.7	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Receptor-type tyrosine-protein kinase FLT3	IC50	=	2.0	nM	8.7	Inhibition of human wild type FLT3 using Poly(Ala,Glu,Lys,Tyr)6:2:5:1 as substra...	21481795
Tyrosine-protein kinase ABL1	IC50	=	2.0	nM	8.7	Inhibition of human N-terminal his tagged phosphorylated native ABL1 (229 to 499...	21481795
Receptor-type tyrosine-protein kinase FLT3	IC50	=	2.0	nM	8.7	Inhibition of FLT3 (unknown origin)	35033885
Tyrosine-protein kinase Yes	IC50	=	2.5	nM	8.6	Inhibition of Yes1 (unknown origin) assessed as kinase-dependent enzymatic produ...	23787099
Vascular endothelial growth factor receptor 2	IC50	=	4.0	nM	8.4	Inhibition of human wild type KDR expressed in Sf9 cells using PolyEY as substra...	21481795
Tyrosine-protein kinase ABL1	IC50	=	4.0	nM	8.4	Inhibition of human ABL1 T315I mutant (229 to 499 residues) using ABLtide as sub...	21481795
Tyrosine-protein kinase ABL1	IC50	=	4.0	nM	8.4	Inhibition of human phosphorylated ABL1 T315I mutant (229 to 499 residues) using...	21481795
Tyrosine-protein kinase ABL1	IC50	=	4.0	nM	8.4	Inhibition of human ABL1 T315I mutant (229 to 499 residues) using ABLtide as sub...	21481795

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	U2OS	262
-	10.6019/CHEMBL4689842	HEK-293T	261
-	10.6019/CHEMBL4689842	Fibroblast	261
21481795	10.1016/j.ccr.2011.03.003	BaF3	23
21481795	10.1016/j.ccr.2011.03.003	Tyrosine-protein kinase ABL1	17
21481795	10.1016/j.ccr.2011.03.003	Unchecked	8
29191878	10.1126/science.aan4368	Unchecked	5
21481795	10.1016/j.ccr.2011.03.003	Crk-like protein	4
21481795	10.1016/j.ccr.2011.03.003	RAF proto-oncogene serine/threonine-protein kinase	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
35551036	10.1016/j.ejmech.2022.114442	BaF3	2
37201428	10.1016/j.ejmech.2023.115475	Leucine-rich repeat serine/threonine-protein kinase 2	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
35551036	10.1016/j.ejmech.2022.114442	Tyrosine-protein kinase ABL1	2
21481795	10.1016/j.ccr.2011.03.003	Tyrosine-protein kinase Lyn	2
21481795	10.1016/j.ccr.2011.03.003	BCR/ABL1	2
23787099	10.1016/j.bmcl.2013.05.072	Tyrosine-protein kinase Yes	2
21481795	10.1016/j.ccr.2011.03.003	Serine/threonine-protein kinase N1	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
21481795	10.1016/j.ccr.2011.03.003	MAP kinase-activated protein kinase 2	2

Data from ChEMBL 36 via Core Engine