Compound Detail

CHEMBL25312

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL25312
Phase	Preclinical
Structure Type	MOL
InChI Key	LROMWZWIANWJPU-VKAVYKQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.4

MW (Da)

2.98

ALogP

HBA

HBD

91.9

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.68

EC50 1 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.68	8.68	2.1	1
Oryctolagus cuniculus CHEMBL374	IC50	7.96	7.96	11.1	1
Cavia porcellus CHEMBL369	EC50	7.46	7.46	34.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2.089	nM	8.68	Compound was tested for its antagonist activity against calcium channel	2846838
Oryctolagus cuniculus	IC50	=	11.1	nM	7.96	Compound was tested for ability to relax potassium-contracted rabbit aorta smoot...	2834556
Cavia porcellus	EC50	=	34.67	nM	7.46	Effective concentration required to produce mechanical response determined in mu...	2846838

PubMed	DOI	Target Context	# Activities
2834556	10.1021/jm00400a008	Voltage-dependent L-type calcium channel subunit alpha-1C	4
10377225	10.1021/jm981114c	Voltage-gated L-type calcium channel	3
3746811	10.1021/jm00159a007	Cytochrome P450 3A4	2
10377225	10.1021/jm981114c	ADMET	2
7057416	10.1021/jm00344a007	Cavia porcellus	1
7057416	10.1021/jm00344a007	Voltage-gated L-type calcium channel	1
6256552	10.1021/jm00186a029	Cavia porcellus	1
2834556	10.1021/jm00400a008	Oryctolagus cuniculus	1
2846838	10.1021/jm00119a009	Cavia porcellus	1
2846838	10.1021/jm00119a009	Unchecked	1

Data from ChEMBL 36 via Core Engine