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Compound Detail

CHEMBL124960

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CC(=O)/C=C\[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124960
Phase Preclinical
Structure Type MOL
InChI Key YXTACWPFRBTXGO-VPDCVBLDSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
-0.67
ALogP
5
HBA
1
HBD
108.8
PSA (Ų)
0.54
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 C11H13NO6S
MW 287.29
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 1.00

Activity Summary

IC50 11 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL2725
 IC50 6.82 6.1 150.0 3
Unchecked
CHEMBL612545
 IC50 6.6 5.92 250.0 4
Citrobacter freundii
CHEMBL612615
 IC50 6.0 6.0 1000.0 1
Enterobacter cloacae
CHEMBL349
 IC50 5.7 5.7 2000.0 1
Bacillus licheniformis
CHEMBL612626
 IC50 5.41 5.41 3900.0 1
Pseudomonas aeruginosa
CHEMBL348
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 150.0 nM 6.82 Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta... 8809160
Unchecked IC50 = 250.0 nM 6.6 Compound was tested for inhibition of pTEM-3 from Escherichia coli in combinatio... 8809160
Unchecked IC50 = 420.0 nM 6.38 Compound was tested for inhibition of TEM-3, class A of beta-lactamases. 8809160
Citrobacter freundii IC50 = 1000.0 nM 6.0 Compound was tested for inhibition of Citrobacter freundii 1928 in combination w... 8809160
Beta-lactamase IC50 = 1100.0 nM 5.96 Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Be... 8809160
Enterobacter cloacae IC50 = 2000.0 nM 5.7 Compound was tested for inhibition of Ent. cloacae 908R in combination with Ceft... 8809160
Unchecked IC50 = 2000.0 nM 5.7 Compound was tested for inhibition of pTEM-4 from Escherichia coli in combinatio... 8809160
Beta-lactamase IC50 = 3000.0 nM 5.52 Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lac... 8809160
Bacillus licheniformis IC50 = 3900.0 nM 5.41 Compound was tested for inhibition of Bacillus licheniformis 749/C, class A of b... 8809160
Unchecked IC50 = 10000.0 nM 5.0 Compound was tested for inhibition of TEM-1, class A of beta-lactamases. 8809160
Pseudomonas aeruginosa IC50 = 32000.0 nM 4.5 Compound was tested for inhibition of Pseudomonas aeruginosa 18SH in combination... 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