Compound Detail

CHEMBL100709

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CC(=O)O[C@@H]1c2ccc(CN(C)C)n2-c2cccc(Cl)c2S[C@@H]1c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL100709
Phase	Preclinical
Structure Type	MOL
InChI Key	JGXAGHYDVHPDLO-FGZHOGPDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.0

MW (Da)

5.64

ALogP

HBA

HBD

34.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.92

Ki 1 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL3762	IC50	7.92	7.92	12.0	1
Voltage-gated L-type calcium channel CHEMBL2095177	Ki	7.89	7.89	13.0	1
Voltage-gated L-type calcium channel CHEMBL2095177	IC50	7.54	7.54	29.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-dependent L-type calcium channel subunit alpha-1C	IC50	=	12.0	nM	7.92	Ability to inhibit [3H]nitrendipine binding to the L-type calcium channel recept...	8709127
Voltage-gated L-type calcium channel	Ki	=	13.0	nM	7.89	Inhibition of [3H]nitrendipine binding to L-type calcium channel receptor(CCR) i...	8709127
Voltage-gated L-type calcium channel	IC50	=	29.0	nM	7.54	Ability to inhibit [3H]nitrendipine binding to the calcium channel receptor(CCR)...	8709127

PubMed	DOI	Target Context	# Activities
8709127	10.1021/jm960162z	Cavia porcellus	4
8709127	10.1021/jm960162z	Voltage-gated L-type calcium channel	2
8709127	10.1021/jm960162z	Voltage-dependent L-type calcium channel subunit alpha-1C	1

Data from ChEMBL 36 via Core Engine