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Compound Detail

CHEMBL5205866

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O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(F)cc2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205866
Phase Preclinical
Structure Type MOL
InChI Key JVNUYWWMOHBXCN-CYBMUJFWSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
2.95
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.95
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13F2NO3
MW 305.28
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.88

Activity Summary

IC50 10 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.66 4.9233 2200.0 3
Escherichia coli
CHEMBL354
 IC50 5.64 4.925 2300.0 4
Acinetobacter baumannii
CHEMBL614425
 IC50 5.06 4.7067 8800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudomonas aeruginosa IC50 = 2200.0 nM 5.66 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 2300.0 nM 5.64 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 4300.0 nM 5.37 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Acinetobacter baumannii IC50 = 8800.0 nM 5.06 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Pseudomonas aeruginosa IC50 = 8800.0 nM 5.06 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Acinetobacter baumannii IC50 = 9700.0 nM 5.01 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 22800.0 nM 4.64 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Acinetobacter baumannii IC50 = 89800.0 nM 4.05 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Escherichia coli IC50 = 89100.0 nM 4.05 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 36257060
Pseudomonas aeruginosa IC50 = 89800.0 nM 4.05 Antibacterial activity against recombinant OM pore producing Pseudomonas aerugin... 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 2

Data from ChEMBL 36 via Core Engine