Compound Detail

CHEMBL180886

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C[C@H](NC(=O)/C=C/c1ccccc1Cl)c1ccc2c(c1)OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL180886
Phase	Preclinical
Structure Type	MOL
InChI Key	FVULDXTVYUQILH-CRALRDPISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.8

MW (Da)

3.96

ALogP

HBA

HBD

47.6

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Potassium voltage-gated channel subfamily KQT member 2 CHEMBL2985	EC50	7.7	7.7	20.0	2
HEK293 CHEMBL614818	EC50	7.7	7.43	20.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Potassium voltage-gated channel subfamily KQT member 2	EC50	=	20.0	nM	7.7	Effect on outward potassium currents in whole-cell patch clamp assay of HEK 293 ...	15603955
HEK293	EC50	=	20.0	nM	7.7	Effective concentration against whole-cell patch clamp from mouse HEK293 cells	15357987
Potassium voltage-gated channel subfamily KQT member 2	EC50	=	20.0	nM	7.7	Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential b...	24070783
HEK293	EC50	=	70.0	nM	7.16	Effective concentration against whole-cell patch clamp from mouse HEK293 cells	15357987

PubMed	DOI	Target Context	# Activities
15603955	10.1016/j.bmcl.2004.10.065	Potassium voltage-gated channel subfamily KQT member 2	2
15357987	10.1016/j.bmcl.2004.06.035	HEK293	2
24070783	10.1016/j.bmcl.2013.08.092	Potassium voltage-gated channel subfamily KQT member 2	2

Data from ChEMBL 36 via Core Engine