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Compound Detail

CHEMBL2087635

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CC(C)(C)OC(=O)Nc1cccc(C2=N[C@H](C(=O)O)CS2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087635
Phase Preclinical
Structure Type MOL
InChI Key YROWLKPEUPIUAV-NSHDSACASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
2.98
ALogP
5
HBA
2
HBD
88.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N2O4S
MW 322.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 4.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase II
CHEMBL2079847
 IC50 4.13 4.13 74100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase II IC50 = 74100.0 nM 4.13 Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincub... 22921080

Literature References

PubMed DOI Target Context # Activities
22921080 10.1016/j.bmcl.2012.08.012 Beta-lactamase 1
22921080 10.1016/j.bmcl.2012.08.012 Beta-lactamase II 1

Data from ChEMBL 36 via Core Engine