Compound Detail

CHEMBL150433

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COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1nonc1C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL150433
Phase	Preclinical
Structure Type	MOL
InChI Key	MCHMSWDIWZCSRF-HMMYKYKNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.4

MW (Da)

2.17

ALogP

HBA

HBD

159.4

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 6.01

IC50 1 meas. best 6.06

Ki 1 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132	Ki	6.4	6.4	400.0	1
Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132	IC50	6.06	6.06	880.0	1
Rattus norvegicus CHEMBL376	EC50	6.01	6.01	970.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-dependent L-type calcium channel subunit alpha-1D	Ki	=	400.0	nM	6.4	Binding affinity for L-type [Ca2+] channels was measured through displacement of...	9876109
Voltage-dependent L-type calcium channel subunit alpha-1D	IC50	=	880.0	nM	6.06	Inhibitory concentration for L-type [Ca2+] channels was measured through displac...	9876109
Rattus norvegicus	EC50	=	970.0	nM	6.01	Vasodilator activity was measured on rat aorta in the presence of guanylate cycl...	9876109

PubMed	DOI	Target Context	# Activities
9876109	10.1021/jm9803267	Rattus norvegicus	2
9876109	10.1021/jm9803267	Voltage-dependent L-type calcium channel subunit alpha-1D	2

Data from ChEMBL 36 via Core Engine