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Compound Detail

CHEMBL5180592

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C[n+]1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180592
Phase Preclinical
Structure Type MOL
InChI Key UILVAOQBBKIFND-BTQNPOSSSA-M
Parent Compound CHEMBL5221533
Active Moiety CHEMBL5221533
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

303.3
MW (Da)
1.63
ALogP
3
HBA
1
HBD
53.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16ClFN2O3
MW 338.77
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.58

Activity Summary

IC50 11 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.03 4.52 9400.0 3
Escherichia coli
CHEMBL354
 IC50 5.0 4.935 10000.0 4
Acinetobacter baumannii
CHEMBL614425
 IC50 4.86 4.645 13800.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudomonas aeruginosa IC50 = 9400.0 nM 5.03 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 10000.0 nM 5.0 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 11000.0 nM 4.96 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 12300.0 nM 4.91 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Escherichia coli IC50 = 13500.0 nM 4.87 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 36257060
Acinetobacter baumannii IC50 = 13800.0 nM 4.86 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 13800.0 nM 4.86 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Acinetobacter baumannii IC50 = 23300.0 nM 4.63 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Pseudomonas aeruginosa IC50 = 48800.0 nM 4.31 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Acinetobacter baumannii IC50 = 59400.0 nM 4.23 Antibacterial activity against wild type Acinetobacter baumannii assessed as inh... 36257060
Pseudomonas aeruginosa IC50 = 59700.0 nM 4.22 Antibacterial activity against recombinant OM pore producing Pseudomonas aerugin... 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 2
36257060 10.1021/acs.jmedchem.2c01349 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine