Compound Detail

CHEMBL606175

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COc1ccc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL606175
Phase	Preclinical
Structure Type	MOL
InChI Key	HWGMUVSZGFXYSD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.6

MW (Da)

6.15

ALogP

HBA

HBD

32.8

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
N-type calcium channel alpha-1b/alpha2delta-1/beta-1b CHEMBL4106160	IC50	6.6	6.6	250.0	1
Voltage-dependent N-type calcium channel subunit alpha-1B CHEMBL5107	IC50	6.6	6.55	250.0	2
Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b CHEMBL3988638	IC50	5.8	5.8	1600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
N-type calcium channel alpha-1b/alpha2delta-1/beta-1b	IC50	=	250.0	nM	6.6	Inhibition of N type calcium channel alpha-1b/alpha-2-delta-1/beta-1b expressed ...	20117000
Voltage-dependent N-type calcium channel subunit alpha-1B	IC50	=	250.0	nM	6.6	Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells...	-
Voltage-dependent N-type calcium channel subunit alpha-1B	IC50	=	320.0	nM	6.5	Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 ce...	-
Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b	IC50	=	1600.0	nM	5.8	Inhibition of L-type calcium channel alpha-1c/alpha-2-delta-1/beta-1b expressed ...	20117000

PubMed	DOI	Target Context	# Activities
20117000	10.1016/j.bmcl.2010.01.008	Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b	1
20117000	10.1016/j.bmcl.2010.01.008	N-type calcium channel alpha-1b/alpha2delta-1/beta-1b	1

Data from ChEMBL 36 via Core Engine