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Compound Detail

CHEMBL5804694

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COC(=O)c1cn(S(=O)(=O)c2ccccc2)c(Br)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5804694
Phase Preclinical
Structure Type MOL
InChI Key LPPGYWOKIYBVDM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

358.2
MW (Da)
2.58
ALogP
5
HBA
0
HBD
65.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12BrNO4S
MW 358.21
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.11 7.11 78.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 78.0 nM 7.11 Proton Potassium-adenosine Triphosphatase (H+,K+-ATPase) Inhibitory Activity : A... -

Data from ChEMBL 36 via Core Engine