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Compound Detail

CHEMBL4790918

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COC(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4790918
Phase Preclinical
Structure Type MOL
InChI Key OXUFWOPUMULABQ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
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 -1.37

Activity Summary

IC50 1 meas. best 5.14
Ki 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.14 5.14 7300.0 1
Unchecked
CHEMBL612545
 Ki 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7300.0 nM 5.14 Inhibition of bacterial ImiS expressed in Escherichia coli BL21 (DE3) using imip... 33479632
Unchecked Ki = 8000.0 nM 5.1 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 7

Data from ChEMBL 36 via Core Engine