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Compound Detail

CHEMBL1645238

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CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1645238
Phase Preclinical
Structure Type MOL
InChI Key OQKSDOQLSKENEH-PKLNKYFDSA-M
Parent Compound CHEMBL416561
Active Moiety CHEMBL416561
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
-1.58
ALogP
5
HBA
2
HBD
112.0
PSA (Ų)
0.58
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 C9H12NNaO6S
MW 285.25
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.74

Activity Summary

IC50 4 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.92 7.335 12.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12.0 nM 7.92 Inhibition of beta-lactamase TEM-1 21129961
Unchecked IC50 = 12.0 nM 7.92 Inhibition of Escherichia coli DH5alpha TEM-1 using nitrocefin as substrate prei... 28594170
Unchecked IC50 = 180.0 nM 6.75 Inhibition of beta-lactamase PDC-3 21129961
Unchecked IC50 = 180.0 nM 6.75 Inhibition of Escherichia coli BL21(DE3) PDC-3 using nitrocefin as substrate pre... 28594170

Literature References

PubMed DOI Target Context # Activities
21129961 10.1016/j.bmcl.2010.10.134 Unchecked 2
28594170 10.1021/acs.jmedchem.7b00215 Unchecked 2

Data from ChEMBL 36 via Core Engine