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Compound Detail

CHEMBL5201079

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O=C1O[C@@H](CO)CN1c1ccc(-c2ccc3c(c2)OCO3)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201079
Phase Preclinical
Structure Type MOL
InChI Key QOSGBFGWENHMAA-GFCCVEGCSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

331.3
MW (Da)
2.54
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14FNO5
MW 331.30
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.49

Activity Summary

IC50 8 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudomonas aeruginosa
CHEMBL348
 IC50 6.52 6.07 300.0 2
Escherichia coli
CHEMBL354
 IC50 6.52 5.825 300.0 4
Acinetobacter baumannii
CHEMBL614425
 IC50 5.82 5.72 1500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 300.0 nM 6.52 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 300.0 nM 6.52 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Pseudomonas aeruginosa IC50 = 300.0 nM 6.52 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 1500.0 nM 5.82 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 2400.0 nM 5.62 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Escherichia coli IC50 = 2400.0 nM 5.62 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Pseudomonas aeruginosa IC50 = 2400.0 nM 5.62 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Escherichia coli IC50 = 23000.0 nM 4.64 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

Data from ChEMBL 36 via Core Engine