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Compound Detail

CHEMBL336586

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CC(C)(C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336586
Phase Preclinical
Structure Type MOL
InChI Key HEOGMAJPFJKOND-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

293.8
MW (Da)
2.26
ALogP
5
HBA
2
HBD
70.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12ClN3O2S2
MW 293.80
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.23

Activity Summary

IC50 5 meas. best 7.22
EC50 3 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 7.22 7.22 60.0 1
Beta-TC6
CHEMBL614357
 IC50 6.77 6.77 170.0 1
Sulfonylurea receptor 1, Kir6.2
CHEMBL2096972
 IC50 6.64 6.64 230.0 1
Unchecked
CHEMBL612545
 EC50 6.4 6.4 400.0 1
Rattus norvegicus
CHEMBL376
 EC50 4.22 4.22 60600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC -7205.0 % -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 60.0 nM 7.22 Inhibition of glucose-stimulated insulin release from Wistar rat islets 12213059
Beta-TC6 IC50 = 170.0 nM 6.77 Ability to inhibit the release of insulin from the mouse beta-TC6 cell line 12213059
Sulfonylurea receptor 1, Kir6.2 IC50 = 230.0 nM 6.64 Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulf... 12213059
Unchecked EC50 = 400.0 nM 6.4 Changes in potassium fluxes assessed in the glucose responsive insulin-producing... 12213059
Rattus norvegicus EC50 = 60600.0 nM 4.22 Vasodilation effects on Wistar rat mesenteric arteries precontracted with phenyl... 12213059

Literature References

PubMed DOI Target Context # Activities
12213059 10.1021/jm0208121 Rattus norvegicus 8
12213059 10.1021/jm0208121 Sulfonylurea receptor 1, Kir6.2 3
12213059 10.1021/jm0208121 Beta-TC6 2
12213059 10.1021/jm0208121 Unchecked 1
12213059 10.1021/jm0208121 ADMET 1

Data from ChEMBL 36 via Core Engine