Compound Detail

CHEMBL318931

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O=S1(=O)N=C(NC2CCC2)Nc2ccc(Cl)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL318931
Phase	Preclinical
Structure Type	MOL
InChI Key	KFNWDGMCTOKMHH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.8

MW (Da)

1.95

ALogP

HBA

HBD

70.6

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.71

IC50 2 meas. best 6.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sulfonylurea receptor 1, Kir6.2 CHEMBL2096972	EC50	6.71	6.705	196.0	2
Unchecked CHEMBL612545	IC50	6.32	6.32	480.0	1
Rattus norvegicus CHEMBL376	IC50	5.89	5.89	1300.0	1
Aorta CHEMBL613606	EC50	4.46	4.46	34900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sulfonylurea receptor 1, Kir6.2	EC50	=	196.0	nM	6.71	Inhibition of Beta-cell KATP channel	12270187
Sulfonylurea receptor 1, Kir6.2	EC50	=	199.53	nM	6.7	Negative log EC50 for Beta-cell KATP channel	12270187
Unchecked	IC50	=	480.0	nM	6.32	Inhibition of glucose-induced insulin secretion in rat pancreatic islets assesse...	19919106
Rattus norvegicus	IC50	=	1300.0	nM	5.89	Concentration required to inhibit insulin release in rat	12852765
Aorta	EC50	=	34900.0	nM	4.46	Myorelaxant activity in rat aortic ring assessed as inhibition of KCL-induced co...	19919106

PubMed	DOI	Target Context	# Activities
12852765	10.1021/jm021117w	Rattus norvegicus	7
19919106	10.1021/jm9010093	Unchecked	5
12270187	10.1016/s0960-894x(02)00617-0	Sulfonylurea receptor 1, Kir6.2	3
12270187	10.1016/s0960-894x(02)00617-0	ADMET	1
19919106	10.1021/jm9010093	Aorta	1

Data from ChEMBL 36 via Core Engine