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Compound Detail

CHEMBL1645239

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CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H]([C@@H](O)CN)[C@H]2S1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1645239
Phase Preclinical
Structure Type MOL
InChI Key JOPZOANXWBPHDG-SKHQTKALSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
-2.25
ALogP
6
HBA
3
HBD
138.0
PSA (Ų)
0.50
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 C10H16N2O6S
MW 292.31
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 0.70

Activity Summary

IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of beta-lactamase TEM-1 21129961
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of beta-lactamase PDC-3 21129961

Literature References

PubMed DOI Target Context # Activities
21129961 10.1016/j.bmcl.2010.10.134 Unchecked 2

Data from ChEMBL 36 via Core Engine