Compound Detail

CHEMBL1825137

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CC(Oc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1825137
Phase	Preclinical
Structure Type	MOL
InChI Key	VRFBKBFDZDKNBO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.3

MW (Da)

5.46

ALogP

HBA

HBD

75.2

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.4

Ki 1 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte growth factor receptor CHEMBL3717	Ki	7.42	7.42	38.3	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	7.4	7.4	39.8	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.19	7.19	65.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte growth factor receptor	Ki	=	38.3	nM	7.42	Binding affinity to human recombinant c-MET assessed as inhibition of autophosph...	21812414
Hepatocyte growth factor receptor	IC50	=	39.8	nM	7.4	Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as...	21812414
Tyrosine-protein kinase JAK2	IC50	=	65.0	nM	7.19	Inhibition of human recombinant N-terminal hexahistidine tagged JAK2 JH1 catalyt...	30981578

PubMed	DOI	Target Context	# Activities
21812414	10.1021/jm2007613	Hepatocyte growth factor receptor	2
21812414	10.1021/jm2007613	Liver microsomes	1
30981578	10.1016/j.bmcl.2019.04.011	Tyrosine-protein kinase JAK2	1
30981578	10.1016/j.bmcl.2019.04.011	HEL	1

Data from ChEMBL 36 via Core Engine