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Compound Detail

CHEMBL333581

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

Basic Information

ChEMBL ID CHEMBL333581
Phase Preclinical
Structure Type MOL
InChI Key TYKKTLGDDYOUFS-KCDLJULFSA-M
Parent Compound CHEMBL1207004
Active Moiety CHEMBL1207004
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

279.7
MW (Da)
-0.06
ALogP
4
HBA
1
HBD
91.8
PSA (Ų)
0.71
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 C9H9ClNNaO5S
MW 301.68
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.82

Activity Summary

IC50 6 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.22 6.235 60.0 2
Beta-lactamase
CHEMBL2725
 IC50 6.22 5.9833 600.0 3
Bacillus licheniformis
CHEMBL612626
 IC50 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 60.0 nM 7.22 Compound was tested for inhibition of TEM-3, class A of beta-lactamases. 8809160
Beta-lactamase IC50 = 600.0 nM 6.22 Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta... 8809160
Beta-lactamase IC50 = 1100.0 nM 5.96 Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Be... 8809160
Beta-lactamase IC50 = 1700.0 nM 5.77 Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lac... 8809160
Unchecked IC50 = 5600.0 nM 5.25 Compound was tested for inhibition of TEM-1, class A of beta-lactamases. 8809160
Bacillus licheniformis IC50 = 6600.0 nM 5.18 Compound was tested for inhibition of Bacillus licheniformis 749/C, class A of b... 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