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Compound Detail

CHEMBL304479

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C[C@]1(CCl)[C@H](C(=O)O)N2C(=O)[C@H](Cl)[C@H]2S1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304479
Phase Preclinical
Structure Type MOL
InChI Key KRFMHFYIOFASQM-QXCXTELSSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

302.1
MW (Da)
-0.36
ALogP
4
HBA
1
HBD
91.8
PSA (Ų)
0.56
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 C8H9Cl2NO5S
MW 302.13
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.48

Activity Summary

IC50 2 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase 1
CHEMBL5732
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase 1 IC50 = 70000.0 nM 4.16 Tested for the ability to inhibit Beta-lactamase of Bacillus cereus (class A enz... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00348-W Beta-lactamase 1 2

Data from ChEMBL 36 via Core Engine