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Compound Detail

CHEMBL393406

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Cc1nc2c3c(c(C(=O)NS(C)(=O)=O)cn2c1C)CCC(c1ccccc1)O3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393406
Phase Preclinical
Structure Type MOL
InChI Key DOMDMQXXGWOZDU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
2.71
ALogP
6
HBA
1
HBD
89.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O4S
MW 399.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.28

Activity Summary

IC50 1 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.2 4.2 63095.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 63095.73 nM 4.2 Inhibition of H+/K+ ATPase in hog gastric mucosa 17975907

Literature References

PubMed DOI Target Context # Activities
17975907 10.1021/jm7010063 No relevant target 2
17975907 10.1021/jm7010063 Unchecked 1
17975907 10.1021/jm7010063 Gastric gland 1
17975907 10.1021/jm7010063 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine