Compound Detail

CHEMBL191539

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COc1cc2c(cc1Cl)NC(NC(C)C)=NS2(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL191539
Phase	Preclinical
Structure Type	MOL
InChI Key	WZNRNCKCVQCMQD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

303.8

MW (Da)

1.82

ALogP

HBA

HBD

79.8

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 4.43

IC50 2 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-binding cassette sub-family C member 8 CHEMBL1944490	IC50	6.62	6.62	240.0	1
Rattus norvegicus CHEMBL376	IC50	6.62	6.62	240.0	1
Rattus norvegicus CHEMBL376	EC50	4.43	4.43	37000.0	1
Molecular identity unknown CHEMBL612546	EC50	4.43	4.43	37000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	IC50	=	240.0	nM	6.62	Concentration required to inhibit insulin release in rat pancreatic islets by 50...	16033278
ATP-binding cassette sub-family C member 8	IC50	=	240.0	nM	6.62	Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-in...	22077416
Rattus norvegicus	EC50	=	37000.0	nM	4.43	Concentration required to relax KCl induced rat aorta ring contractions by 50% u...	16033278
Molecular identity unknown	EC50	=	37000.0	nM	4.43	Activation of KATP channel in K+-depolarized rat aortic rings assessed as relaxa...	22077416

PubMed	DOI	Target Context	# Activities
16033278	10.1021/jm0580050	Rattus norvegicus	6
22077416	10.1021/jm200786z	ATP-binding cassette sub-family C member 8	4
22077416	10.1021/jm200786z	Molecular identity unknown	1
22077416	10.1021/jm200786z	Unchecked	1

Data from ChEMBL 36 via Core Engine