Compound Detail

CHEMBL149907

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COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1no[n+]([O-])c1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL149907
Phase	Preclinical
Structure Type	MOL
InChI Key	CMZPPYNGVLTZLM-LVZFUZTISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.4

MW (Da)

2.18

ALogP

HBA

HBD

154.1

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 8.36

IC50 1 meas. best 7.57

Ki 1 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	EC50	8.36	8.36	4.4	1
Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132	Ki	7.68	7.68	21.0	1
Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132	IC50	7.57	7.57	27.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	EC50	=	4.4	nM	8.36	Vasodilator activity was measured on rat aorta in the presence of guanylate cycl...	9876109
Voltage-dependent L-type calcium channel subunit alpha-1D	Ki	=	21.0	nM	7.68	Binding affinity for L-type [Ca2+] channels was measured through displacement of...	9876109
Voltage-dependent L-type calcium channel subunit alpha-1D	IC50	=	27.0	nM	7.57	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