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Compound Detail

CHEMBL25644

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CC1(C)S[C@@H]2[C@H](CS)C(=O)N2[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25644
Phase Preclinical
Structure Type MOL
InChI Key RHBQBGRVEOOJQL-JCGDXUMPSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
0.68
ALogP
4
HBA
2
HBD
57.6
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 C9H13NO3S2
MW 247.34
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 1.02

Activity Summary

IC50 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL2026
 IC50 7.0 7.0 100.0 1
Metallo-beta-lactamase type 2
CHEMBL1744488
 IC50 5.54 5.54 2900.0 1
Beta-lactamase L1
CHEMBL3326
 IC50 4.49 4.49 32100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 100.0 nM 7.0 Beta-Lactamase inhibitory activity against represent active class C (P99) serine... 14980686
Metallo-beta-lactamase type 2 IC50 = 2900.0 nM 5.54 Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme 14980686
Beta-lactamase L1 IC50 = 32100.0 nM 4.49 Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) ... 14980686

Literature References

PubMed DOI Target Context # Activities
14980686 10.1016/j.bmcl.2003.12.037 Unchecked 4
14980686 10.1016/j.bmcl.2003.12.037 Beta-lactamase TEM 2
14980686 10.1016/j.bmcl.2003.12.037 Beta-lactamase 2
14980686 10.1016/j.bmcl.2003.12.037 Beta-lactamase L1 1
14980686 10.1016/j.bmcl.2003.12.037 Metallo-beta-lactamase type 2 1
14980686 10.1016/j.bmcl.2003.12.037 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine