Compound Detail

CHEMBL3971502

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Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(Cl)cn4)C5)cn3)n2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3971502
Phase	Preclinical
Structure Type	MOL
InChI Key	XAVHYQFKMPCMFW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

539.1

MW (Da)

4.96

ALogP

HBA

HBD

100.0

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily V member 4 CHEMBL3119	IC50	9.52	9.52	0.3	2
Unchecked CHEMBL612545	IC50	8.7	8.7	2.0	1
Transient receptor potential cation channel subfamily V member 4 CHEMBL2775	IC50	7.8	7.8	16.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily V member 4	IC50	=	0.3	nM	9.52	Antagonist activity at human TRPV4 assessed as inhibition of 4alpha-PDD-induced ...	27634196
Transient receptor potential cation channel subfamily V member 4	IC50	=	0.3	nM	9.52	Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed...	28284871
Unchecked	IC50	=	2.0	nM	8.7	Antagonist activity at guinea pig TRPV4 assessed as inhibition of 4alpha-PDD-ind...	27634196
Transient receptor potential cation channel subfamily V member 4	IC50	=	16.0	nM	7.8	Antagonist activity at rat TRPV4 assessed as inhibition of 4alpha-PDD-induced ac...	27634196

PubMed	DOI	Target Context	# Activities
27634196	10.1016/j.bmcl.2016.09.014	Transient receptor potential cation channel subfamily V member 4	2
27634196	10.1016/j.bmcl.2016.09.014	ADMET	2
27634196	10.1016/j.bmcl.2016.09.014	Unchecked	1
28284871	10.1016/j.bmc.2017.02.047	Transient receptor potential cation channel subfamily V member 4	1
28284871	10.1016/j.bmc.2017.02.047	Liver	1

Data from ChEMBL 36 via Core Engine