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Compound Detail

CHEMBL443361

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COc1cscc1C(=O)NC1(O)C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443361
Phase Preclinical
Structure Type MOL
InChI Key LVDWYDWQPSBKQZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
1.25
ALogP
6
HBA
2
HBD
92.7
PSA (Ų)
0.66
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 C15H11NO5S
MW 317.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 17000.0 nM 4.77 Inhibition of Escherichia coli N5-CAIR synthetase by phosphate assay 19362848

Literature References

PubMed DOI Target Context # Activities
19362848 10.1016/j.bmc.2009.03.043 Unchecked 2

Data from ChEMBL 36 via Core Engine