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Compound Detail

CHEMBL4751785

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COC(=O)c1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751785
Phase Preclinical
Structure Type MOL
InChI Key OEQCELWPGCAQDV-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
1.37
ALogP
5
HBA
2
HBD
115.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N2O5S
MW 334.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 6.96
Ki 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.96 6.96 110.0 1
Unchecked
CHEMBL612545
 Ki 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 110.0 nM 6.96 Inhibition of bacterial ImiS expressed in Escherichia coli BL21 (DE3) using imip... 33479632
Unchecked Ki = 550.0 nM 6.26 Mixed type inhibition of bacterial ImiS using varying levels of imipenem as subs... 33479632

Literature References

PubMed DOI Target Context # Activities
33479632 10.1039/c9md00455f Unchecked 14
33479632 10.1039/c9md00455f L929 1
33479632 10.1039/c9md00455f Escherichia coli 1

Data from ChEMBL 36 via Core Engine