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Compound Detail

CHEMBL129690

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O=C(Nc1ccccc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129690
Phase Preclinical
Structure Type MOL
InChI Key IGFCHPOBDMMSBH-UXQCFNEQSA-M
Parent Compound CHEMBL1205656
Active Moiety CHEMBL1205656
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
0.31
ALogP
4
HBA
2
HBD
107.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N3NaO5S
MW 333.30
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL5031
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 420.0 nM 6.38 Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase. 9767633

Literature References

PubMed DOI Target Context # Activities
9767633 10.1021/jm980023c Beta-lactamase TEM 2
9767633 10.1021/jm980023c Beta-lactamase 1
9767633 10.1021/jm980023c Citrobacter freundii 1
9767633 10.1021/jm980023c Pseudomonas aeruginosa 1
9767633 10.1021/jm980023c Escherichia coli 1

Data from ChEMBL 36 via Core Engine