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Compound Detail

CHEMBL5190226

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

Basic Information

ChEMBL ID CHEMBL5190226
Phase Preclinical
Structure Type MOL
InChI Key GVTIAMXNXKYUOZ-CYBMUJFWSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

355.3
MW (Da)
3.83
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13F4NO3
MW 355.29
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.91

Activity Summary

IC50 9 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.85 5.475 1400.0 2
Escherichia coli
CHEMBL354
 IC50 5.54 4.8575 2900.0 4
Acinetobacter baumannii
CHEMBL614425
 IC50 5.41 4.9667 3900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudomonas aeruginosa IC50 = 1400.0 nM 5.85 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 2900.0 nM 5.54 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 3900.0 nM 5.41 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 4100.0 nM 5.39 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Acinetobacter baumannii IC50 = 8000.0 nM 5.1 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Pseudomonas aeruginosa IC50 = 8000.0 nM 5.1 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Escherichia coli IC50 = 35300.0 nM 4.45 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Acinetobacter baumannii IC50 = 41100.0 nM 4.39 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Escherichia coli IC50 = 88800.0 nM 4.05 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 36257060

Literature References

PubMed DOI Target Context # Activities
36257060 10.1021/acs.jmedchem.2c01349 Escherichia coli 9
36257060 10.1021/acs.jmedchem.2c01349 Acinetobacter baumannii 5
36257060 10.1021/acs.jmedchem.2c01349 Pseudomonas aeruginosa 5
36257060 10.1021/acs.jmedchem.2c01349 Unchecked 4
36257060 10.1021/acs.jmedchem.2c01349 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine