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Compound Detail

CHEMBL5179367

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O=Cc1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179367
Phase Preclinical
Structure Type MOL
InChI Key ZWJRFEVODHOXJP-CQSZACIVSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
2.62
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14FNO4
MW 315.30
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.49

Activity Summary

IC50 12 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudomonas aeruginosa
CHEMBL348
 IC50 7.7 6.2967 20.0 3
Escherichia coli
CHEMBL354
 IC50 6.3 5.372 500.0 5
Acinetobacter baumannii
CHEMBL614425
 IC50 5.96 5.3475 1100.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudomonas aeruginosa IC50 = 20.0 nM 7.7 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 500.0 nM 6.3 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 600.0 nM 6.22 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Acinetobacter baumannii IC50 = 1100.0 nM 5.96 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Pseudomonas aeruginosa IC50 = 1100.0 nM 5.96 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Acinetobacter baumannii IC50 = 1200.0 nM 5.92 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 5000.0 nM 5.3 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Pseudomonas aeruginosa IC50 = 5900.0 nM 5.23 Antibacterial activity against recombinant OM pore producing Pseudomonas aerugin... 36257060
Escherichia coli IC50 = 13500.0 nM 4.87 Antibacterial activity against wild type Escherichia coli ATCC 25922 assessed as... 38134355
Acinetobacter baumannii IC50 = 16900.0 nM 4.77 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Acinetobacter baumannii IC50 = 18400.0 nM 4.74 Antibacterial activity against wild type Acinetobacter baumannii assessed as inh... 36257060
Escherichia coli IC50 = 66800.0 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 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 4
38134355 10.1021/acs.jmedchem.3c01831 Escherichia coli 1

Data from ChEMBL 36 via Core Engine