Compound Detail

CHEMBL150802

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COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2c(C#N)no[n+]2[O-])c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL150802
Phase	Preclinical
Structure Type	MOL
InChI Key	AAAYQVKOMGVVHV-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 7.96

IC50 1 meas. best 6.3

Ki 1 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	EC50	7.96	7.96	11.0	1
Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132	Ki	6.66	6.66	220.0	1
Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132	IC50	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	EC50	=	11.0	nM	7.96	Vasodilator activity was measured on rat aorta in the presence of guanylate cycl...	9876109
Voltage-dependent L-type calcium channel subunit alpha-1D	Ki	=	220.0	nM	6.66	Binding affinity for L-type [Ca2+] channels was measured through displacement of...	9876109
Voltage-dependent L-type calcium channel subunit alpha-1D	IC50	=	500.0	nM	6.3	Inhibitory concentration for L-type [Ca2+] channels was measured through displac...	9876109

PubMed	DOI	Target Context	# Activities
9876109	10.1021/jm9803267	Rattus norvegicus	4
9876109	10.1021/jm9803267	Voltage-dependent L-type calcium channel subunit alpha-1D	2

Data from ChEMBL 36 via Core Engine