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Compound Detail

CHEMBL5206342

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O=C1O[C@@H](CO)CN1c1ccc(-c2cc[n+](Cc3ccccc3)cc2)c(F)c1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206342
Phase Preclinical
Structure Type MOL
InChI Key WFHGVBCYONDWHT-FSRHSHDFSA-M
Parent Compound CHEMBL5222816
Active Moiety CHEMBL5222816
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.15
ALogP
3
HBA
1
HBD
53.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
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 -0.65

Activity Summary

IC50 10 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.96 5.2267 1100.0 3
Acinetobacter baumannii
CHEMBL614425
 IC50 4.89 4.7767 13000.0 3
Escherichia coli
CHEMBL354
 IC50 4.81 4.635 15500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudomonas aeruginosa IC50 = 1100.0 nM 5.96 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Pseudomonas aeruginosa IC50 = 4600.0 nM 5.34 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Acinetobacter baumannii IC50 = 13000.0 nM 4.89 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 15600.0 nM 4.81 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Escherichia coli IC50 = 15500.0 nM 4.81 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 15600.0 nM 4.81 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 23400.0 nM 4.63 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Escherichia coli IC50 = 23300.0 nM 4.63 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Pseudomonas aeruginosa IC50 = 41700.0 nM 4.38 Antibacterial activity against recombinant OM pore producing Pseudomonas aerugin... 36257060
Escherichia coli IC50 = 51600.0 nM 4.29 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 1

Data from ChEMBL 36 via Core Engine