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Compound Detail

CHEMBL3942273

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O=C(N[C@H]1CNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3942273
Phase Preclinical
Structure Type MOL
InChI Key CEAGXQKBRTYLPI-HXFLIBJXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

352.3
MW (Da)
-1.58
ALogP
6
HBA
3
HBD
128.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17FN4O6S
MW 352.34
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -0.35

Activity Summary

IC50 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL1641350
 IC50 7.72 7.72 19.0 1
Beta-lactamase
CHEMBL1641358
 IC50 6.15 6.15 710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 19.0 nM 7.72 Spectrophotometric Assay: Enzyme activities were measured in the presence of the... -
Beta-lactamase IC50 = 710.0 nM 6.15 Spectrophotometric Assay: Enzyme activities were measured in the presence of the... -

Data from ChEMBL 36 via Core Engine