Compound Detail

CHEMBL287054

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CN(C)Cc1ccc2n1-c1ccccc1SC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL287054
Phase	Preclinical
Structure Type	MOL
InChI Key	WGRUUBKCTBBTLU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

244.4

MW (Da)

3.14

ALogP

HBA

HBD

8.2

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.11

Ki 1 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-gated L-type calcium channel CHEMBL2095177	Ki	6.54	6.54	290.0	1
Voltage-gated L-type calcium channel CHEMBL2095177	IC50	6.11	6.11	783.0	1
Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132	IC50	6.11	6.11	776.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-gated L-type calcium channel	Ki	=	290.0	nM	6.54	Calcium antagonistic activity by measuring [3H]nitrendipine displacement at calc...	7473567
Voltage-gated L-type calcium channel	IC50	=	783.0	nM	6.11	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	=	776.25	nM	6.11	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