Compound Detail

CHEMBL151273

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COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2nonc2C(N)=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL151273
Phase	Preclinical
Structure Type	MOL
InChI Key	NMRLUNDIWQWPJV-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 5.46

IC50 1 meas. best 5.29

Ki 1 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132	Ki	5.64	5.64	2300.0	1
Rattus norvegicus CHEMBL376	EC50	5.46	5.46	3500.0	1
Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132	IC50	5.29	5.29	5100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-dependent L-type calcium channel subunit alpha-1D	Ki	=	2300.0	nM	5.64	Binding affinity for L-type [Ca2+] channels was measured through displacement of...	9876109
Rattus norvegicus	EC50	=	3500.0	nM	5.46	Vasodilator activity was measured on rat aorta in the presence of guanylate cycl...	9876109
Voltage-dependent L-type calcium channel subunit alpha-1D	IC50	=	5100.0	nM	5.29	Inhibitory concentration for L-type [Ca2+] channels was measured through displac...	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