Compound Detail

CHEMBL282989

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COc1ccc(CCN(C)Cc2ccc3n2-c2ccccc2SC3c2ccccc2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL282989
Phase	Preclinical
Structure Type	MOL
InChI Key	GOCVWDSOLCMADR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.6

MW (Da)

6.36

ALogP

HBA

HBD

26.6

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.7

Ki 1 meas. best 7.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-gated L-type calcium channel CHEMBL2095177	Ki	7.13	7.13	74.0	1
Voltage-gated L-type calcium channel CHEMBL2095177	IC50	6.7	6.7	198.0	1
Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132	IC50	6.7	6.7	199.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-gated L-type calcium channel	Ki	=	74.0	nM	7.13	Calcium antagonistic activity by measuring [3H]nitrendipine displacement at calc...	7473567
Voltage-gated L-type calcium channel	IC50	=	198.0	nM	6.7	Inhibition of [3H]nitrendipine binding at L-type [Ca2+] channel in rat cortex ho...	7473567
Voltage-dependent L-type calcium channel subunit alpha-1D	IC50	=	199.53	nM	6.7	Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex ho...	9016337

PubMed	DOI	Target Context	# Activities
7473567	10.1021/jm00022a005	Voltage-gated L-type calcium channel	2
9016337	10.1021/jm9605647	Voltage-dependent L-type calcium channel subunit alpha-1D	1

Data from ChEMBL 36 via Core Engine