Compound Detail

CHEMBL288989

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COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(C)n2)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL288989
Phase	Preclinical
Structure Type	MOL
InChI Key	FMCCXEOPBHXPAO-MSOLQXFVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.4

MW (Da)

0.59

ALogP

HBA

HBD

118.6

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sus scrofa CHEMBL613488	IC50	6.96	6.96	110.0	2
Rattus norvegicus CHEMBL376	IC50	6.52	6.52	300.0	2

Parameter	Value	Units	Species
T1/2	0.05333	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sus scrofa	IC50	=	110.0	nM	6.96	The inhibitory concentration for 50% was measured on porcine coronary artery	11356099
Sus scrofa	IC50	=	110.0	nM	6.96	Vasorelaxant effect on KCl-Induced contraction of porcine coronary artery	8809167
Rattus norvegicus	IC50	=	300.0	nM	6.52	The inhibitory concentration for 50% was measured on rat aorta	11356099
Rattus norvegicus	IC50	=	300.0	nM	6.52	Vasorelaxant effect on KCl-Induced contraction of rat aorta	8809167

PubMed	DOI	Target Context	# Activities
8809167	10.1021/jm960270l	Canis familiaris	2
11356099	10.1021/jm000484+	Sus scrofa	1
11356099	10.1021/jm000484+	Rattus norvegicus	1
8809167	10.1021/jm960270l	Sus scrofa	1
8809167	10.1021/jm960270l	Rattus norvegicus	1
8809167	10.1021/jm960270l	Unchecked	1

Data from ChEMBL 36 via Core Engine