Compound Detail

CHEMBL3402741

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CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(c3ccc(OC)c(OC)c3)CSC2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3402741
Phase	Preclinical
Structure Type	MOL
InChI Key	WVYHFPSGWCCXMO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

514.6

MW (Da)

5.06

ALogP

HBA

HBD

92.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 4 CHEMBL2093863	IC50	7.2	7.2	63.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	6.4	6.18	400.0	2
Phosphodiesterase 3 CHEMBL2094125	IC50	5.82	5.82	1500.0	1

Parameter	Value	Units	Species
CL	100.0	mL.min-1.kg-1	Mus musculus
F	5.0	%	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 4	IC50	=	63.0	nM	7.2	Inhibition of PDE4 (unknown origin)	25736998
Hepatocyte growth factor receptor	IC50	=	400.0	nM	6.4	Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390...	25736998
Hepatocyte growth factor receptor	IC50	=	1100.0	nM	5.96	Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phospho...	25736998
Phosphodiesterase 3	IC50	=	1500.0	nM	5.82	Inhibition of PDE3 (unknown origin)	25736998

PubMed	DOI	Target Context	# Activities
25736998	10.1016/j.bmcl.2015.02.002	Mus musculus	2
25736998	10.1016/j.bmcl.2015.02.002	Hepatocyte growth factor receptor	2
25736998	10.1016/j.bmcl.2015.02.002	Phosphodiesterase 3	1
25736998	10.1016/j.bmcl.2015.02.002	Phosphodiesterase 4	1

Data from ChEMBL 36 via Core Engine