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Compound Detail

CHEMBL2079116

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CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccsc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2079116
Phase Preclinical
Structure Type MOL
InChI Key UKKZWIUAZVOBNP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
3.17
ALogP
5
HBA
1
HBD
51.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O2S2
MW 332.45
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.29 7.29 51.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 51.0 nM 7.29 Proton Potassium-adenosine Triphosphatase (H+,K+-ATPase) Inhibitory Activity : A... -

Data from ChEMBL 36 via Core Engine