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Compound Detail

CHEMBL129226

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Cn1ccnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129226
Phase Preclinical
Structure Type MOL
InChI Key LLOIYJBNMDKIDW-JXLXBRSFSA-M
Parent Compound CHEMBL1205653
Active Moiety CHEMBL1205653
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
-0.87
ALogP
7
HBA
1
HBD
112.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13N4NaO5S2
MW 368.37
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL5031
 IC50 6.21 6.21 612.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 612.0 nM 6.21 Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase. 9767633

Literature References

PubMed DOI Target Context # Activities
9767633 10.1021/jm980023c Beta-lactamase 3
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