Compound Detail

CHEMBL2381468

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COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cccs2)nc2sccn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2381468
Phase	Preclinical
Structure Type	MOL
InChI Key	AGOGEVDLCBOVJP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.5

MW (Da)

3.71

ALogP

HBA

HBD

81.9

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.96

EC50 1 meas. best 5.89

Ki 1 meas. best 6.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ileum CHEMBL613680	IC50	6.96	6.96	110.0	1
Unchecked CHEMBL612545	Ki	6.15	6.15	710.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.89	5.89	1300.0	1
Unchecked CHEMBL612545	IC50	5.67	5.67	2150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ileum	IC50	=	110.0	nM	6.96	Relaxant activity in potassium depolarized guinea pig ileum longitudinal smooth ...	23586669
Unchecked	Ki	=	710.0	nM	6.15	Displacement of [3H]-PN200-110 from voltage-gated calcium channel subunit alpha ...	23586669
NON-PROTEIN TARGET	EC50	=	1300.0	nM	5.89	Negative chronotropic activity in guinea pig right atrium assessed as decrease i...	23586669
Unchecked	IC50	=	2150.0	nM	5.67	Displacement of [3H]-PN200-110 from voltage-gated calcium channel subunit alpha ...	23586669

PubMed	DOI	Target Context	# Activities
23586669	10.1021/jm301839q	Unchecked	5
23586669	10.1021/jm301839q	NON-PROTEIN TARGET	3
23586669	10.1021/jm301839q	Ileum	2
23586669	10.1021/jm301839q	Aorta	1

Data from ChEMBL 36 via Core Engine