Compound Detail

CHEMBL282854

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CC(=O)OC1(c2ccccc2)Sc2c(Cl)cccc2-n2cccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL282854
Phase	Preclinical
Structure Type	MOL
InChI Key	XKYTWYHHWUGWBX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.9

MW (Da)

5.00

ALogP

HBA

HBD

31.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.81

Ki 1 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-gated L-type calcium channel CHEMBL2095177	Ki	6.24	6.24	581.0	1
Voltage-gated L-type calcium channel CHEMBL2095177	IC50	5.81	5.81	1550.0	1
Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132	IC50	5.8	5.8	1584.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-gated L-type calcium channel	Ki	=	581.0	nM	6.24	Calcium antagonistic activity by measuring [3H]nitrendipine displacement at L-ty...	7473567
Voltage-gated L-type calcium channel	IC50	=	1550.0	nM	5.81	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	=	1584.89	nM	5.8	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