Compound Detail

CHEMBL3735576

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COc1ccccc1C#Cc1nn(C(C)C)c2ncnc(N)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3735576
Phase	Preclinical
Structure Type	MOL
InChI Key	DPDKBFUJRNLDEC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.4

MW (Da)

2.40

ALogP

HBA

HBD

78.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.57	6.28	270.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.97	4.905	10600.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ABL1	IC50	=	270.0	nM	6.57	Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk a...	26562217
Tyrosine-protein kinase ABL1	IC50	=	1020.0	nM	5.99	Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulos...	26562217
NON-PROTEIN TARGET	IC50	=	10600.0	nM	4.97	Growth inhibition of mouse BA/F3 cells expressing wild-type Bcr-Abl after 48 hrs...	26562217
NON-PROTEIN TARGET	IC50	=	14500.0	nM	4.84	Growth inhibition of mouse BA/F3 cells expressing Bcr-Abl T315I mutant after 48 ...	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