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Compound Detail

CHEMBL136005

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

Basic Information

ChEMBL ID CHEMBL136005
Phase Preclinical
Structure Type MOL
InChI Key DDNKVVRLUXYRMD-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

307.8
MW (Da)
2.51
ALogP
5
HBA
2
HBD
70.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H14ClN3O2S2
MW 307.83
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.14

Activity Summary

EC50 1 meas. best 4.46
IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-TC6
CHEMBL614357
 IC50 6.77 6.77 170.0 1
Rattus norvegicus
CHEMBL376
 EC50 4.46 4.46 34800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-TC6 IC50 = 170.0 nM 6.77 Ability to inhibit the release of insulin from the mouse beta-TC6 cell line 12213059
Rattus norvegicus EC50 = 34800.0 nM 4.46 Ability to relax phenylephrine-contracted rat aorta rings 12213059

Literature References

PubMed DOI Target Context # Activities
12213059 10.1021/jm0208121 Beta-TC6 2
12213059 10.1021/jm0208121 Rattus norvegicus 1
12213059 10.1021/jm0208121 Unchecked 1

Data from ChEMBL 36 via Core Engine