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Compound Detail

CHEMBL5190363

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

Basic Information

ChEMBL ID CHEMBL5190363
Phase Preclinical
Structure Type MOL
InChI Key XMLVMNGAQDKVGD-CYBMUJFWSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

371.3
MW (Da)
3.71
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13F4NO4
MW 371.29
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.85

Activity Summary

IC50 8 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.51 5.12 3100.0 2
Acinetobacter baumannii
CHEMBL614425
 IC50 5.19 4.8567 6400.0 3
Escherichia coli
CHEMBL354
 IC50 4.76 4.5333 17200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudomonas aeruginosa IC50 = 3100.0 nM 5.51 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 6400.0 nM 5.19 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 16300.0 nM 4.79 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Escherichia coli IC50 = 17200.0 nM 4.76 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 18800.0 nM 4.73 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Pseudomonas aeruginosa IC50 = 18600.0 nM 4.73 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Acinetobacter baumannii IC50 = 25600.0 nM 4.59 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Escherichia coli IC50 = 76900.0 nM 4.11 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 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 Staphylococcus aureus 1
36257060 10.1021/acs.jmedchem.2c01349 Unchecked 1

Data from ChEMBL 36 via Core Engine