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Compound Detail

CHEMBL122450

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O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(sc4n3)CCC5)C(=O)N12.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122450
Phase Preclinical
Structure Type MOL
InChI Key UUHONPDSVIOGSW-VLJQJHLTSA-M
Parent Compound CHEMBL1205614
Active Moiety CHEMBL1205614
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.11
ALogP
6
HBA
1
HBD
74.9
PSA (Ų)
0.67
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 C15H10N3NaO3S2
MW 367.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.97

Activity Summary

IC50 12 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase TEM
CHEMBL2065
 IC50 9.0 9.0 1.0 2
Unchecked
CHEMBL612545
 IC50 8.85 8.2725 1.4 4
Beta-lactamase
CHEMBL2026
 IC50 8.7 8.7 2.0 1
Beta-lactamase
CHEMBL2725
 IC50 8.7 8.7 2.0 1
Beta-lactamase SHV-1
CHEMBL5956
 IC50 7.92 7.92 12.0 1
IMI-1
CHEMBL5219
 IC50 7.14 7.14 72.0 1
Metallo-beta-lactamase type 2
CHEMBL4840
 IC50 6.62 6.62 240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase TEM IC50 = 1.0 nM 9.0 In vitro inhibitory activity against Class A (TEM-1) beta-Lactamases 15214794
Beta-lactamase TEM IC50 = 1.0 nM 9.0 Inhibition of Escherichia coli TEM1 15588091
Unchecked IC50 = 1.4 nM 8.85 Inhibition of TEM1 beta-lactamase 18061461
Beta-lactamase IC50 = 2.0 nM 8.7 In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases 15214794
Beta-lactamase IC50 = 2.0 nM 8.7 Inhibition of Enterobacter cloacae AmpC 15588091
Unchecked IC50 = 2.1 nM 8.68 Inhibition of AmpC beta-lactamase 18061461
Unchecked IC50 = 3.8 nM 8.42 Inhibition of Enterobacter cloacae class C beta lactamase GC1 15588091
Beta-lactamase SHV-1 IC50 = 12.0 nM 7.92 Inhibition of Escherichia coli SHV1 15588091
IMI-1 IC50 = 72.0 nM 7.14 In vitro inhibitory activity against Class A (Imi-1) beta-Lactamases 15214794
Unchecked IC50 = 72.0 nM 7.14 Inhibition of Imi1 beta lactamase 18061461
Metallo-beta-lactamase type 2 IC50 = 240.0 nM 6.62 In vitro inhibitory activity against Class B (CCRA) beta-Lactamases 15214794
Metallo-beta-lactamase type 2 IC50 = 240.0 nM 6.62 Inhibition of Bacteroides fragilis CcrA 15588091

Literature References

PubMed DOI Target Context # Activities
18061461 10.1016/j.bmc.2007.11.006 Escherichia coli 12
15588091 10.1021/jm049680x Escherichia coli 7
18061461 10.1016/j.bmc.2007.11.006 Enterobacter cloacae 4
18061461 10.1016/j.bmc.2007.11.006 Unchecked 3
15588091 10.1021/jm049680x Enterobacter cloacae 3
18061461 10.1016/j.bmc.2007.11.006 Serratia marcescens 2
15588091 10.1021/jm049680x Serratia marcescens 2
18061461 10.1016/j.bmc.2007.11.006 Staphylococcus aureus 1
15214794 10.1021/jm049903j Beta-lactamase TEM 1
18061461 10.1016/j.bmc.2007.11.006 Pseudomonas aeruginosa 1
15588091 10.1021/jm049680x Unchecked 1
15588091 10.1021/jm049680x Beta-lactamase SHV-1 1
15588091 10.1021/jm049680x Staphylococcus aureus 1
15588091 10.1021/jm049680x Pseudomonas aeruginosa 1
15588091 10.1021/jm049680x Klebsiella pneumoniae 1
15588091 10.1021/jm049680x Metallo-beta-lactamase type 2 1
15588091 10.1021/jm049680x Beta-lactamase 1
15588091 10.1021/jm049680x Beta-lactamase TEM 1
15214794 10.1021/jm049903j Beta-lactamase 1
15214794 10.1021/jm049903j Metallo-beta-lactamase type 2 1

Data from ChEMBL 36 via Core Engine