Compound Detail

CHEMBL210749

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CC1(NC2=NS(=O)(=O)c3sc(Br)cc3N2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL210749
Phase	Preclinical
Structure Type	MOL
InChI Key	FQYXGDJEJHILEX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.2

MW (Da)

2.12

ALogP

HBA

HBD

70.6

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	EC50	7.7	7.7	20.0	1
Beta-TC3 CHEMBL614063	EC50	6.85	6.85	140.0	1
Sulfonylurea receptor 1, Kir6.2 CHEMBL2096972	EC50	6.8	6.8	160.0	1
Beta-TC6 CHEMBL614357	EC50	6.51	6.51	310.0	1

Parameter	Value	Units	Species
CL	15.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	2632.05	nM	Rattus norvegicus
F	96.0	%	Rattus norvegicus
T1/2	2.6	hr	Rattus norvegicus
Tmax	1.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	EC50	=	20.0	nM	7.7	Inhibition of glucose-stimulated insulin release in Wistar rat islets	16821773
Beta-TC3	EC50	=	140.0	nM	6.85	Repolarization of beta-TC3 cells	16821773
Sulfonylurea receptor 1, Kir6.2	EC50	=	160.0	nM	6.8	Repolarization of HEK293 cells expressing Kir6.2/SUR1 KATP channels	16821773
Beta-TC6	EC50	=	310.0	nM	6.51	Inhibition of glucose-stimulated insulin release in betaTC6 cells	16821773

PubMed	DOI	Target Context	# Activities
16821773	10.1021/jm060042j	Rattus norvegicus	10
16821773	10.1021/jm060042j	Beta-TC6	2
16821773	10.1021/jm060042j	Sulfonylurea receptor 1, Kir6.2	1
16821773	10.1021/jm060042j	Beta-TC3	1

Data from ChEMBL 36 via Core Engine