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Compound Detail

CHEMBL268919

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CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S(=O)(=O)C1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL268919
Phase Preclinical
Structure Type MOL
InChI Key LLFPVHHZDAVSKO-AUVFBUBCSA-M
Parent Compound CHEMBL1206390
Active Moiety CHEMBL1206390
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
-0.25
ALogP
8
HBA
1
HBD
144.3
PSA (Ų)
0.38
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 C16H18NNaO9S
MW 423.38
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 0.25

Activity Summary

IC50 9 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase TEM
CHEMBL2065
 IC50 8.3 8.3 5.0 2
Beta-lactamase
CHEMBL4114
 IC50 7.52 7.52 30.0 1
Beta-lactamase
CHEMBL2725
 IC50 5.23 5.17 5900.0 4
Beta-lactamase class C
CHEMBL3499
 IC50 5.18 5.18 6560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase TEM IC50 = 5.0 nM 8.3 Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli ... -
Beta-lactamase TEM IC50 = 5.0 nM 8.3 The concentration of compound to inhibit beta-lactamase was measured on Escheric... 7699694
Beta-lactamase IC50 = 30.0 nM 7.52 The compound was evaluated for inhibition against Beta-lactamase TEM derived fro... 10853645
Beta-lactamase IC50 = 5900.0 nM 5.23 Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloa... -
Beta-lactamase IC50 = 5900.0 nM 5.23 The concentration of compound to inhibit beta-lactamase was measured on Enteroba... 7699694
Beta-lactamase class C IC50 = 6560.0 nM 5.18 Inhibition of Class C beta-lactamase from Enterobacter cloacae strain P99 10853645
Beta-lactamase IC50 = 7800.0 nM 5.11 Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloa... -
Beta-lactamase IC50 = 7800.0 nM 5.11 The concentration of compound to inhibit beta-lactamase was measured on Enteroba... 7699694

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00249-S Escherichia coli 3
10853645 10.1016/s0960-894x(00)00094-9 Beta-lactamase 2
- 10.1016/0960-894X(95)00249-S Beta-lactamase 2
- 10.1016/0960-894X(95)00249-S Enterobacter cloacae 2
7699694 10.1021/jm00006a022 Beta-lactamase 2
10853645 10.1016/s0960-894x(00)00094-9 Beta-lactamase class C 1
- 10.1016/0960-894X(95)00249-S Beta-lactamase TEM 1
- 10.1016/0960-894X(95)00249-S Staphylococcus aureus 1
7699694 10.1021/jm00006a022 Beta-lactamase TEM 1

Data from ChEMBL 36 via Core Engine