Compound Detail

CHEMBL3736466

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CC(C)n1nc(C#Cc2ccc(O)cc2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3736466
Phase	Preclinical
Structure Type	MOL
InChI Key	HXDNQOIAEKZASV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

293.3

MW (Da)

2.09

ALogP

HBA

HBD

89.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.7	7.47	20.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.29	6.245	510.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ABL1	IC50	=	20.0	nM	7.7	Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulos...	26562217
Tyrosine-protein kinase ABL1	IC50	=	57.0	nM	7.24	Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk a...	26562217
NON-PROTEIN TARGET	IC50	=	510.0	nM	6.29	Growth inhibition of mouse BA/F3 cells expressing Bcr-Abl T315I mutant after 48 ...	26562217
NON-PROTEIN TARGET	IC50	=	630.0	nM	6.2	Growth inhibition of mouse BA/F3 cells expressing wild-type Bcr-Abl after 48 hrs...	26562217

PubMed	DOI	Target Context	# Activities
26562217	10.1021/acs.jmedchem.5b01125	Tyrosine-protein kinase ABL1	2
26562217	10.1021/acs.jmedchem.5b01125	NON-PROTEIN TARGET	2
26562217	10.1021/acs.jmedchem.5b01125	Unchecked	1
26562217	10.1021/acs.jmedchem.5b01125	BaF3	1

Data from ChEMBL 36 via Core Engine