Compound Detail

CHEMBL176931

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C[C@H](NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)N(CC1CC1)CCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL176931
Phase	Preclinical
Structure Type	MOL
InChI Key	IDFFOPPWSLCCAA-SOGBHIHOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

4.33

ALogP

HBA

HBD

41.6

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Potassium voltage-gated channel subfamily KQT member 2 CHEMBL2985	EC50	7.22	7.22	60.0	3
HEK293 CHEMBL614818	EC50	7.22	7.22	60.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Potassium voltage-gated channel subfamily KQT member 2	EC50	=	60.0	nM	7.22	Whole-cell patch-clamp on recombinant mouse KCNQ2 channels expressed in HEK 293 ...	15050644
Potassium voltage-gated channel subfamily KQT member 2	EC50	=	60.0	nM	7.22	Effect on outward potassium currents in whole-cell patch clamp assay of HEK 293 ...	15603955
HEK293	EC50	=	60.0	nM	7.22	Effective concentration against whole-cell patch clamp from mouse HEK293 cells	15357987
Potassium voltage-gated channel subfamily KQT member 2	EC50	=	60.0	nM	7.22	Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential b...	24070783

PubMed	DOI	Target Context	# Activities
15050644	10.1016/j.bmcl.2004.01.069	Potassium voltage-gated channel subfamily KQT member 2	2
15603955	10.1016/j.bmcl.2004.10.065	Potassium voltage-gated channel subfamily KQT member 2	2
24070783	10.1016/j.bmcl.2013.08.092	Potassium voltage-gated channel subfamily KQT member 2	2
15357987	10.1016/j.bmcl.2004.06.035	HEK293	1

Data from ChEMBL 36 via Core Engine