Compound Detail

CHEMBL4130229

VODOBATINIB

🧪 Phase II

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Research home View demo workspace

🧪 Phase II

Cc1ccc(C(=O)NNC(=O)c2c(C)cccc2Cl)cc1C#Cc1cnc2ccccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4130229
Name	VODOBATINIB
Phase	Phase II
Structure Type	MOL
InChI Key	ZQOBVMHBVWNVBG-UHFFFAOYSA-N

Known Names

K-0706 K0706 Sco-088 Vodobatinib

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

453.9

MW (Da)

4.98

ALogP

HBA

HBD

71.1

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem	-tinib
USAN Year	2019

Extended Properties

Molecular Formula	C27H20ClN3O2
MW	453.93
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.39

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Tyrosine-protein kinase ABL inhibitor	INHIBITOR	Tyrosine-protein kinase ABL1	✓	✓
Bcr/Abl fusion protein inhibitor	INHIBITOR	Bcr/Abl fusion protein	✓	✓

Indications

Dementia Parkinson Disease Leukemia, Myelogenous, Chronic, BCR-ABL Positive Leukemia, Myeloid Neurodegenerative Diseases

Activity Summary

IC50 5 meas. best 9.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bcr/Abl fusion protein CHEMBL2096618	IC50	9.05	9.05	0.9	1
Unchecked CHEMBL612545	IC50	6.81	6.795	154.0	2
BCR/ABL1 CHEMBL4523652	IC50	6.78	6.245	165.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bcr/Abl fusion protein	IC50	=	0.9	nM	9.05	Inhibition of wild type BCR-ABL phosphorylation in mouse BaF3 cells incubated fo...	35551036
Unchecked	IC50	=	154.0	nM	6.81	Inhibition of BCR-ABL Y253H mutant phosphorylation in mouse BaF3 cells incubated...	35551036
Unchecked	IC50	=	167.0	nM	6.78	Inhibition of BCR-ABL L248R mutant phosphorylation in mouse BaF3 cells incubated...	35551036
BCR/ABL1	IC50	=	165.0	nM	6.78	Inhibition of BCR-ABL E255V mutant phosphorylation in mouse BaF3 cells incubated...	35551036
BCR/ABL1	IC50	=	1967.0	nM	5.71	Inhibition of BCR-ABL T315I mutant phosphorylation in mouse BaF3 cells incubated...	35551036

Literature References

PubMed	DOI	Target Context	# Activities
35551036	10.1016/j.ejmech.2022.114442	ADMET	3
35551036	10.1016/j.ejmech.2022.114442	Unchecked	2
35551036	10.1016/j.ejmech.2022.114442	BCR/ABL1	2
29752185	10.1016/j.bmcl.2018.05.007	ADMET	1
35551036	10.1016/j.ejmech.2022.114442	Bcr/Abl fusion protein	1

Data from ChEMBL 36 via Core Engine