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Compound Detail

CHEMBL5189056

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O=C1O[C@@H](CO)CN1c1ccc(-c2cccc(CO)c2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189056
Phase Preclinical
Structure Type MOL
InChI Key YHNGSMNQLSNODL-CQSZACIVSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
2.30
ALogP
4
HBA
2
HBD
70.0
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16FNO4
MW 317.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.51

Activity Summary

IC50 12 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 5.82 5.276 1500.0 5
Calmodulin-like protein 3
CHEMBL5169127
 IC50 5.7 5.7 2000.0 1
Acinetobacter baumannii
CHEMBL614425
 IC50 5.27 4.925 5400.0 4
Pseudomonas aeruginosa
CHEMBL348
 IC50 4.89 4.85 13000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 1500.0 nM 5.82 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Escherichia coli IC50 = 1500.0 nM 5.82 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 2000.0 nM 5.7 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Calmodulin-like protein 3 IC50 = 2000.0 nM 5.7 Inhibition of CALML3 (unknown origin) assessed as apparent protein translation i... 36257060
Acinetobacter baumannii IC50 = 5400.0 nM 5.27 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Acinetobacter baumannii IC50 = 7600.0 nM 5.12 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 10800.0 nM 4.97 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Pseudomonas aeruginosa IC50 = 13000.0 nM 4.89 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 13500.0 nM 4.87 Antibacterial activity against wild type Escherichia coli ATCC 25922 assessed as... 38134355
Pseudomonas aeruginosa IC50 = 15500.0 nM 4.81 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Acinetobacter baumannii IC50 = 45800.0 nM 4.34 Antibacterial activity against wild type Acinetobacter baumannii assessed as inh... 36257060
Escherichia coli IC50 = 66900.0 nM 4.17 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 36257060

Literature References

PubMed DOI Target Context # Activities
36257060 10.1021/acs.jmedchem.2c01349 Pseudomonas aeruginosa 8
36257060 10.1021/acs.jmedchem.2c01349 Acinetobacter baumannii 8
36257060 10.1021/acs.jmedchem.2c01349 Klebsiella pneumoniae 4
36257060 10.1021/acs.jmedchem.2c01349 Escherichia coli 4
36257060 10.1021/acs.jmedchem.2c01349 Klebsiella aerogenes 2
36257060 10.1021/acs.jmedchem.2c01349 Calmodulin-like protein 3 1
36257060 10.1021/acs.jmedchem.2c01349 Unchecked 1
38134355 10.1021/acs.jmedchem.3c01831 Escherichia coli 1

Data from ChEMBL 36 via Core Engine