Compound Detail

CHEMBL3689041

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CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3689041
Phase	Preclinical
Structure Type	MOL
InChI Key	QSMNOKNPEPLVBN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.9

MW (Da)

4.48

ALogP

HBA

HBD

93.1

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.52

IC50 1 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	Ki	9.52	9.46	0.3	2
Transient receptor potential cation channel subfamily V member 1 CHEMBL5102	Ki	8.92	8.92	1.2	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	IC50	6.75	6.75	179.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily V member 1	Ki	=	0.3	nM	9.52	FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested...	-
Transient receptor potential cation channel subfamily V member 1	Ki	=	0.4	nM	9.4	Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition...	28838698
Transient receptor potential cation channel subfamily V member 1	Ki	=	1.2	nM	8.92	FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested...	-
Transient receptor potential cation channel subfamily V member 1	IC50	=	179.0	nM	6.75	FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested...	-

PubMed	DOI	Target Context	# Activities
28838698	10.1016/j.bmcl.2017.08.020	Transient receptor potential cation channel subfamily V member 1	1

Data from ChEMBL 36 via Core Engine