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Compound Detail

CHEMBL5196659

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C[n+]1cccc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)c1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5196659
Phase Preclinical
Structure Type MOL
InChI Key AIMJJUPRYBVBQF-FSRHSHDFSA-M
Parent Compound CHEMBL5222197
Active Moiety CHEMBL5222197
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.30
ALogP
3
HBA
1
HBD
53.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClFN2O3
MW 414.86
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.44

Activity Summary

IC50 10 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 5.92 5.18 1200.0 4
Acinetobacter baumannii
CHEMBL614425
 IC50 4.9 4.7633 12600.0 3
Pseudomonas aeruginosa
CHEMBL348
 IC50 4.74 4.6067 18100.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 1200.0 nM 5.92 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 2100.0 nM 5.68 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 7800.0 nM 5.11 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Acinetobacter baumannii IC50 = 12600.0 nM 4.9 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 13900.0 nM 4.86 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Pseudomonas aeruginosa IC50 = 18100.0 nM 4.74 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Pseudomonas aeruginosa IC50 = 28100.0 nM 4.55 Antibacterial activity against recombinant OM pore producing Pseudomonas aerugin... 36257060
Acinetobacter baumannii IC50 = 29700.0 nM 4.53 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Pseudomonas aeruginosa IC50 = 29700.0 nM 4.53 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Escherichia coli IC50 = 98400.0 nM 4.01 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 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine