Compound Detail

CHEMBL282348

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COc1ccc(C2(OC(C)=O)Sc3ccccc3-n3cccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL282348
Phase	Preclinical
Structure Type	MOL
InChI Key	JPKWROHZSHVEFV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.4

MW (Da)

4.36

ALogP

HBA

HBD

40.5

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.52

Ki 1 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-gated L-type calcium channel CHEMBL2095177	Ki	7.96	7.96	11.0	1
Voltage-gated L-type calcium channel CHEMBL2095177	IC50	7.52	7.52	30.0	1
Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132	IC50	7.52	7.52	30.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-gated L-type calcium channel	Ki	=	11.0	nM	7.96	Calcium antagonistic activity by measuring [3H]nitrendipine displacement at L-ty...	7473567
Voltage-gated L-type calcium channel	IC50	=	30.0	nM	7.52	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	=	30.2	nM	7.52	Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex ho...	9016337

PubMed	DOI	Target Context	# Activities
7473567	10.1021/jm00022a005	Cavia porcellus	5
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