Compound Detail

CHEMBL566685

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COc1cnc2c(NCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL566685
Phase	Preclinical
Structure Type	MOL
InChI Key	QMWKLCXWSJTEFT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

3.12

ALogP

HBA

HBD

103.0

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.52

Ki 2 meas. best 8.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte growth factor receptor CHEMBL3717	IC50	8.52	8.356	3.0	5
Hepatocyte growth factor receptor CHEMBL3717	Ki	8.49	8.49	3.2	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	5.8	5.8	1600.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.58	4.58	26000.0	2

Parameter	Value	Units	Species
AUC	3500.0	ng.hr.mL-1	Rattus norvegicus
AUC	173.92	ng.hr.mL-1	Mus musculus
AUC	1900.96	ng.hr.mL-1	Mus musculus
CL	59.0	mL.min-1.g-1	Rattus norvegicus
CL	60.0	mL.min-1.g-1	Mus musculus
CL	24.0	mL.min-1.g-1	Homo sapiens
CL	3.083	mL.min-1.kg-1	Rattus norvegicus
CL	433.33	mL.min-1.kg-1	Rattus norvegicus
CL	3.167	mL.min-1.kg-1	Rattus norvegicus
F	30.5	%	Rattus norvegicus
F	31.0	%	Rattus norvegicus
T1/2	1.76	hr	Rattus norvegicus
T1/2	1.8	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte growth factor receptor	IC50	=	3.0	nM	8.52	Inhibition of HGF-mediated human c-Met autophosphorylation expressed in human PC...	19819693
Hepatocyte growth factor receptor	IC50	=	3.0	nM	8.52	Inhibition of HGF-mediated MET autophosphorylation in human PC3 cells preincubat...	26812066
Hepatocyte growth factor receptor	Ki	=	3.2	nM	8.49	In Vitro Assay: A PCR product covering residues 1058-1365 of c-Met (c-Met kinase...	-
Hepatocyte growth factor receptor	IC50	=	5.0	nM	8.3	Inhibition of c-Met by HTRF assay	19819693
Hepatocyte growth factor receptor	IC50	=	6.0	nM	8.22	Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 ...	26005523
Hepatocyte growth factor receptor	IC50	=	6.0	nM	8.22	Inhibition of recombinant MET (unknown origin) using gastrin peptide as substrat...	26812066
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	1600.0	nM	5.8	Inhibition of human ERG	19819693
Cytochrome P450 3A4	IC50	=	26000.0	nM	4.58	Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH	19819693
Cytochrome P450 3A4	IC50	=	26000.0	nM	4.58	Inhibition of CYP3A4 (unknown origin) in absence of NADPH	26812066

PubMed	DOI	Target Context	# Activities
19819693	10.1016/j.bmcl.2009.09.096	Mus musculus	6
19819693	10.1016/j.bmcl.2009.09.096	Rattus norvegicus	5
26812066	10.1021/acs.jmedchem.5b01716	Rattus norvegicus	4
19819693	10.1016/j.bmcl.2009.09.096	Cytochrome P450 3A4	3
26812066	10.1021/acs.jmedchem.5b01716	No relevant target	3
19819693	10.1016/j.bmcl.2009.09.096	Hepatocyte growth factor receptor	2
19819693	10.1016/j.bmcl.2009.09.096	Plasma	2
19819693	10.1016/j.bmcl.2009.09.096	NIH3T3	2
19819693	10.1016/j.bmcl.2009.09.096	Liver microsomes	2
26812066	10.1021/acs.jmedchem.5b01716	Cytochrome P450 3A4	2
26812066	10.1021/acs.jmedchem.5b01716	Hepatocyte growth factor receptor	2
26812066	10.1021/acs.jmedchem.5b01716	Plasma	1
26812066	10.1021/acs.jmedchem.5b01716	Mus musculus	1
26005523	10.1021/ml5004876	Hepatocyte growth factor receptor	1
19819693	10.1016/j.bmcl.2009.09.096	ADMET	1
19819693	10.1016/j.bmcl.2009.09.096	Heart	1
19819693	10.1016/j.bmcl.2009.09.096	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine