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Compound Detail

CHEMBL1645359

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

Basic Information

ChEMBL ID CHEMBL1645359
Phase Preclinical
Structure Type MOL
InChI Key SLTAHADTEZRHPO-JCGDXUMPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
-1.61
ALogP
5
HBA
2
HBD
117.8
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 C9H14N2O5S
MW 262.29
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.55

Activity Summary

IC50 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 450.0 nM 6.35 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