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Compound Detail

CHEMBL5209375

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O=C1O[C@@H](CO)CN1c1ccc(-c2cnoc2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5209375
Phase Preclinical
Structure Type MOL
InChI Key XOFCJIIIVKMWDF-SNVBAGLBSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

278.2
MW (Da)
1.80
ALogP
5
HBA
1
HBD
75.8
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11FN2O4
MW 278.24
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.86

Activity Summary

IC50 7 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudomonas aeruginosa
CHEMBL348
 IC50 4.64 4.56 22700.0 2
Escherichia coli
CHEMBL354
 IC50 4.63 4.4633 23600.0 3
Acinetobacter baumannii
CHEMBL614425
 IC50 4.08 4.08 83400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudomonas aeruginosa IC50 = 22700.0 nM 4.64 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Escherichia coli IC50 = 23600.0 nM 4.63 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 30600.0 nM 4.51 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Pseudomonas aeruginosa IC50 = 32900.0 nM 4.48 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 56100.0 nM 4.25 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Acinetobacter baumannii IC50 = 83400.0 nM 4.08 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Acinetobacter baumannii IC50 = 83400.0 nM 4.08 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060

Literature References

PubMed DOI Target Context # Activities
36257060 10.1021/acs.jmedchem.2c01349 Acinetobacter baumannii 4
36257060 10.1021/acs.jmedchem.2c01349 Escherichia coli 4
36257060 10.1021/acs.jmedchem.2c01349 Pseudomonas aeruginosa 4

Data from ChEMBL 36 via Core Engine