Compound Detail

CHEMBL358157

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCCO[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL358157
Phase	Preclinical
Structure Type	MOL
InChI Key	OEMOFQQSFOYXJB-OBGWFSINSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.4

MW (Da)

2.69

ALogP

HBA

HBD

129.7

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 7.25

IC50 1 meas. best 7.07

Ki 1 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132	Ki	7.42	7.42	38.0	1
Rattus norvegicus CHEMBL376	EC50	7.25	7.25	56.0	1
Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132	IC50	7.07	7.07	85.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-dependent L-type calcium channel subunit alpha-1D	Ki	=	38.0	nM	7.42	Binding affinity for L-type [Ca2+] channels was measured through displacement of...	9876109
Rattus norvegicus	EC50	=	56.0	nM	7.25	Vasodilator activity was measured on rat aorta in the presence of guanylate cycl...	9876109
Voltage-dependent L-type calcium channel subunit alpha-1D	IC50	=	85.0	nM	7.07	Inhibitory concentration for L-type [Ca2+] channels was measured through displac...	9876109

PubMed	DOI	Target Context	# Activities
9876109	10.1021/jm9803267	Rattus norvegicus	3
9876109	10.1021/jm9803267	Voltage-dependent L-type calcium channel subunit alpha-1D	2

Data from ChEMBL 36 via Core Engine