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Compound Detail

CHEMBL5208917

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O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(O)cc2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5208917
Phase Preclinical
Structure Type MOL
InChI Key BAEALEUVJNVSGJ-CYBMUJFWSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

303.3
MW (Da)
2.52
ALogP
4
HBA
2
HBD
70.0
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14FNO4
MW 303.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.44

Activity Summary

IC50 9 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 5.7 5.3333 2000.0 3
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.24 4.96 5800.0 3
Acinetobacter baumannii
CHEMBL614425
 IC50 5.14 5.0367 7300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 2000.0 nM 5.7 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 2300.0 nM 5.64 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Pseudomonas aeruginosa IC50 = 5800.0 nM 5.24 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 7300.0 nM 5.14 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 8400.0 nM 5.08 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Pseudomonas aeruginosa IC50 = 8400.0 nM 5.08 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Acinetobacter baumannii IC50 = 12900.0 nM 4.89 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Escherichia coli IC50 = 22100.0 nM 4.66 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Pseudomonas aeruginosa IC50 = 27700.0 nM 4.56 Antibacterial activity against recombinant OM pore producing Pseudomonas aerugin... 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
36257060 10.1021/acs.jmedchem.2c01349 Unchecked 1

Data from ChEMBL 36 via Core Engine