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Compound Detail

CHEMBL124227

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C[C@]1(C=CCO)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124227
Phase Preclinical
Structure Type MOL
InChI Key UMPQSUPTTBQZIB-QVUDESDKSA-M
Parent Compound CHEMBL1615815
Active Moiety CHEMBL1615815
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

275.3
MW (Da)
-1.27
ALogP
5
HBA
2
HBD
112.0
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 C10H12NNaO6S
MW 297.26
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 1.14

Activity Summary

IC50 6 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.22 5.705 600.0 2
Bacillus licheniformis
CHEMBL612626
 IC50 5.44 5.44 3600.0 1
Beta-lactamase
CHEMBL2725
 IC50 5.16 4.8667 6900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 600.0 nM 6.22 Compound was tested for inhibition of TEM-3, class A of beta-lactamases. 8809160
Bacillus licheniformis IC50 = 3600.0 nM 5.44 Compound was tested for inhibition of Bacillus licheniformis 749/C, class A of b... 8809160
Unchecked IC50 = 6500.0 nM 5.19 Compound was tested for inhibition of TEM-1, class A of beta-lactamases. 8809160
Beta-lactamase IC50 = 6900.0 nM 5.16 Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta... 8809160
Beta-lactamase IC50 = 7600.0 nM 5.12 Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Be... 8809160
Beta-lactamase IC50 = 48000.0 nM 4.32 Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lac... 8809160

Literature References

PubMed DOI Target Context # Activities
8809160 10.1021/jm9601967 Unchecked 4
8809160 10.1021/jm9601967 Beta-lactamase 3
8809160 10.1021/jm9601967 Bacillus licheniformis 1
8809160 10.1021/jm9601967 Enterobacter cloacae 1
8809160 10.1021/jm9601967 Citrobacter freundii 1
8809160 10.1021/jm9601967 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine