Compound Detail

CHEMBL3334551

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OCCn1cc(-c2cnc3nnn(Cc4ccn5nccc5c4)c3n2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3334551
Phase	Preclinical
Structure Type	MOL
InChI Key	KJSAUKUYSFCYRX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.4

MW (Da)

0.77

ALogP

HBA

HBD

111.8

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte growth factor receptor CHEMBL3717	IC50	8.3	8.225	5.0	2
NCI-H441 CHEMBL1075542	IC50	7.18	7.18	66.0	1

Parameter	Value	Units	Species
AUC	7004.0	ng.hr.mL-1	Mus musculus
CL	21.5	mL.min-1.kg-1	Mus musculus
Cmax	5313.11	nM	Mus musculus
F	90.8	%	Mus musculus
T1/2	3.7	hr	Mus musculus
Vd	2.4	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte growth factor receptor	IC50	=	5.0	nM	8.3	Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated ...	25148209
Hepatocyte growth factor receptor	IC50	=	7.0	nM	8.15	Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELIS...	25148209
NCI-H441	IC50	=	66.0	nM	7.18	Antiproliferative activity against human NCI-H441 cells assessed as HGF-induced ...	25148209

PubMed	DOI	Target Context	# Activities
25148209	10.1021/jm500510f	Mus musculus	7
25148209	10.1021/jm500510f	Hepatocyte growth factor receptor	3
25148209	10.1021/jm500510f	NCI-H441	1
25148209	10.1021/jm500510f	Liver	1

Data from ChEMBL 36 via Core Engine