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Compound Detail

CHEMBL1645232

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

Basic Information

ChEMBL ID CHEMBL1645232
Phase Preclinical
Structure Type MOL
InChI Key QIYCVPHQZXJYJK-ALEPSDHESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
-1.86
ALogP
5
HBA
2
HBD
117.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H12N2O5S
MW 248.26
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.45

Activity Summary

IC50 1 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.08 5.08 8400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8400.0 nM 5.08 Inhibition of beta-lactamase TEM-1 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