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Compound Detail

CHEMBL5178366

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O=C1O[C@@H](CO)CN1c1ccc(-c2cccnc2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178366
Phase Preclinical
Structure Type MOL
InChI Key PIUDJCLLELEZKN-GFCCVEGCSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
2.21
ALogP
4
HBA
1
HBD
62.7
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 C15H13FN2O3
MW 288.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.06

Activity Summary

IC50 11 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 5.55 5.2967 2800.0 3
Acinetobacter baumannii
CHEMBL614425
 IC50 5.37 4.98 4300.0 5
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.33 4.89 4700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 2800.0 nM 5.55 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 3200.0 nM 5.5 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 4300.0 nM 5.37 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Acinetobacter baumannii IC50 = 4300.0 nM 5.37 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Pseudomonas aeruginosa IC50 = 4700.0 nM 5.33 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Pseudomonas aeruginosa IC50 = 6000.0 nM 5.22 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 14500.0 nM 4.84 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Acinetobacter baumannii IC50 = 19000.0 nM 4.72 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Acinetobacter baumannii IC50 = 19000.0 nM 4.72 Antibacterial activity against wild type Acinetobacter baumannii assessed as inh... 36257060
Acinetobacter baumannii IC50 = 19000.0 nM 4.72 Antibacterial activity against wild type Acinetobacter baumannii ATCC 17978 asse... 38134355
Pseudomonas aeruginosa IC50 = 75300.0 nM 4.12 Antibacterial activity against recombinant OM pore producing Pseudomonas aerugin... 36257060

Literature References

PubMed DOI Target Context # Activities
36257060 10.1021/acs.jmedchem.2c01349 Pseudomonas aeruginosa 9
36257060 10.1021/acs.jmedchem.2c01349 Acinetobacter baumannii 9
36257060 10.1021/acs.jmedchem.2c01349 Escherichia coli 9
36257060 10.1021/acs.jmedchem.2c01349 Klebsiella pneumoniae 4
36257060 10.1021/acs.jmedchem.2c01349 Klebsiella aerogenes 2
36257060 10.1021/acs.jmedchem.2c01349 Staphylococcus aureus 1
36257060 10.1021/acs.jmedchem.2c01349 Unchecked 1
38134355 10.1021/acs.jmedchem.3c01831 Acinetobacter baumannii 1

Data from ChEMBL 36 via Core Engine