Compound Detail

CHEMBL3810244

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CC(C)C(=O)N1CCN(c2nnc3nncn3n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3810244
Phase	Preclinical
Structure Type	MOL
InChI Key	QAGVZBLJUNMUCQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

276.3

MW (Da)

-0.78

ALogP

HBA

HBD

92.4

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BeWo CHEMBL614525	IC50	5.96	5.96	1090.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.79	5.79	1610.0	1
MCF7 CHEMBL387	IC50	5.74	5.74	1810.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	4.62	4.62	23700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BeWo	IC50	=	1090.0	nM	5.96	Cytotoxicity against human Bewo cells assessed as cell growth inhibition after 7...	27184766
NON-PROTEIN TARGET	IC50	=	1610.0	nM	5.79	Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 7...	27184766
MCF7	IC50	=	1810.0	nM	5.74	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 7...	27184766
Hepatocyte growth factor receptor	IC50	=	23700.0	nM	4.62	Inhibition of cMET (unknown origin) using TK substrate-biotin as substrate prein...	27184766

PubMed	DOI	Target Context	# Activities
27184766	10.1016/j.bmcl.2016.05.007	MCF7	1
27184766	10.1016/j.bmcl.2016.05.007	BeWo	1
27184766	10.1016/j.bmcl.2016.05.007	NON-PROTEIN TARGET	1
27184766	10.1016/j.bmcl.2016.05.007	Hepatocyte growth factor receptor	1

Data from ChEMBL 36 via Core Engine