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Compound Detail

CHEMBL25766

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

Basic Information

ChEMBL ID CHEMBL25766
Phase Preclinical
Structure Type MOL
InChI Key MQNFPHMTROMTJB-JCGDXUMPSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
-0.64
ALogP
5
HBA
2
HBD
91.8
PSA (Ų)
0.52
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 C9H13NO5S2
MW 279.34
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.45

Activity Summary

IC50 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase L1
CHEMBL3326
 IC50 7.0 7.0 100.0 1
Metallo-beta-lactamase type 2
CHEMBL1744488
 IC50 5.85 5.85 1400.0 1
Beta-lactamase TEM
CHEMBL2065
 IC50 5.17 5.17 6800.0 1
Beta-lactamase
CHEMBL2026
 IC50 4.98 4.98 10500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase L1 IC50 = 100.0 nM 7.0 Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) ... 14980686
Metallo-beta-lactamase type 2 IC50 = 1400.0 nM 5.85 Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme 14980686
Beta-lactamase TEM IC50 = 6800.0 nM 5.17 Beta-Lactamase inhibitory activity against representative class A (TEM-1) serine... 14980686
Beta-lactamase IC50 = 10500.0 nM 4.98 Beta-Lactamase inhibitory activity against represent active class C (P99) serine... 14980686

Literature References

PubMed DOI Target Context # Activities
14980686 10.1016/j.bmcl.2003.12.037 Unchecked 24
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