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Compound Detail

CHEMBL5202385

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O=C1O[C@@H](CO)CN1c1ccc(-c2ccccc2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5202385
Phase Preclinical
Structure Type MOL
InChI Key ZXJKZYQIXMFOAA-CYBMUJFWSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
2.81
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14FNO3
MW 287.29
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.75

Activity Summary

IC50 12 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 6.52 5.646 300.0 5
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.85 5.4567 1400.0 3
Acinetobacter baumannii
CHEMBL614425
 IC50 5.72 5.34 1900.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 300.0 nM 6.52 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 400.0 nM 6.4 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Pseudomonas aeruginosa IC50 = 1400.0 nM 5.85 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 1900.0 nM 5.72 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 2000.0 nM 5.7 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Acinetobacter baumannii IC50 = 2300.0 nM 5.64 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Pseudomonas aeruginosa IC50 = 2300.0 nM 5.64 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Acinetobacter baumannii IC50 = 5500.0 nM 5.26 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Pseudomonas aeruginosa IC50 = 13100.0 nM 4.88 Antibacterial activity against recombinant OM pore producing Pseudomonas aerugin... 36257060
Escherichia coli IC50 = 13500.0 nM 4.87 Antibacterial activity against wild type Escherichia coli ATCC 25922 assessed as... 38134355
Acinetobacter baumannii IC50 = 18400.0 nM 4.74 Antibacterial activity against wild type Acinetobacter baumannii assessed as inh... 36257060
Escherichia coli IC50 = 18400.0 nM 4.74 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 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
38513340 10.1016/j.ejmech.2024.116326 Escherichia coli 3
36257060 10.1021/acs.jmedchem.2c01349 Unchecked 2
38134355 10.1021/acs.jmedchem.3c01831 Escherichia coli 1
38513340 10.1016/j.ejmech.2024.116326 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine