Compound Detail

CHEMBL4515962

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(C)c2cnccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4515962
Phase	Preclinical
Structure Type	MOL
InChI Key	WWSVFSVYBGWGPQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.8

MW (Da)

3.89

ALogP

HBA

HBD

52.7

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.5

EC50 1 meas. best 6.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
TGF-beta receptor type-1 CHEMBL4439	IC50	7.5	7.5	31.6	1
TGF-beta receptor type-1 CHEMBL4439	EC50	6.34	6.34	457.1	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.8	5.8	1584.9	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.7	5.7	1995.3	1

Parameter	Value	Units	Species
CL	105.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
TGF-beta receptor type-1	IC50	=	31.62	nM	7.5	Inhibition of ALK5 (unknown origin) using fluorescein-labeled peptide substrate ...	27460209
TGF-beta receptor type-1	EC50	=	457.09	nM	6.34	Inhibition of ALK5 in TGF beta1-stimulated HEK293T cells by SMAD binding element...	27460209
Cytochrome P450 3A4	IC50	=	1584.89	nM	5.8	Inhibition of CYP3A4 (unknown origin)	27460209
Cytochrome P450 1A2	IC50	=	1995.26	nM	5.7	Inhibition of CYP1A2 (unknown origin)	27460209

PubMed	DOI	Target Context	# Activities
27460209	10.1016/j.bmcl.2016.07.030	TGF-beta receptor type-1	2
27460209	10.1016/j.bmcl.2016.07.030	Cytochrome P450 1A2	1
27460209	10.1016/j.bmcl.2016.07.030	ADMET	1
27460209	10.1016/j.bmcl.2016.07.030	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine