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Compound Detail

CHEMBL2035442

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CCNCc1cc(-c2ccc3c(c2)OCO3)n(S(=O)(=O)c2ccc(C)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2035442
Phase Preclinical
Structure Type MOL
InChI Key GMZWUOLIXHOFPO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.54
ALogP
6
HBA
1
HBD
69.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O4S
MW 398.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 540.0 nM 6.27 Inhibition of H+/K+ATPase in pig gastric microsomes assessed as liberation of in... 22579619

Literature References

PubMed DOI Target Context # Activities
22579619 10.1016/j.bmc.2012.04.014 Unchecked 1
22579619 10.1016/j.bmc.2012.04.014 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine