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Compound Detail

CHEMBL607279

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NC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607279
Phase Preclinical
Structure Type MOL
InChI Key KYTGKIHJZCIBCT-ZJUUUORDSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

354.3
MW (Da)
-0.59
ALogP
5
HBA
3
HBD
150.1
PSA (Ų)
0.49
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 C13H14N4O6S
MW 354.34
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.94

Activity Summary

IC50 3 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL2725
 IC50 7.28 6.97 53.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 53.0 nM 7.28 Inhibition of beta-lactamase of Citrobacter freundii 1982 (class C) 9767634
Beta-lactamase IC50 = 217.0 nM 6.66 Inhibition of beta-lactamase of Pseudomonas aeruginosa 18 SH (class C) 9767634

Literature References

PubMed DOI Target Context # Activities
9767634 10.1021/jm9800245 Beta-lactamase 3
9767634 10.1021/jm9800245 Citrobacter freundii 1
9767634 10.1021/jm9800245 Pseudomonas aeruginosa 1
9767634 10.1021/jm9800245 Escherichia coli 1

Data from ChEMBL 36 via Core Engine