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Compound Detail

CHEMBL5180857

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COC(=O)c1cncc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180857
Phase Preclinical
Structure Type MOL
InChI Key CNQZJIBTKJOERY-CYBMUJFWSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
1.99
ALogP
6
HBA
1
HBD
89.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15FN2O5
MW 346.31
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.94

Activity Summary

IC50 10 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 5.66 5.52 2200.0 3
Acinetobacter baumannii
CHEMBL614425
 IC50 4.92 4.544 12100.0 5
Pseudomonas aeruginosa
CHEMBL348
 IC50 4.48 4.445 32900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 2200.0 nM 5.66 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 2700.0 nM 5.57 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 4700.0 nM 5.33 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Acinetobacter baumannii IC50 = 12100.0 nM 4.92 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Acinetobacter baumannii IC50 = 12100.0 nM 4.92 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 19000.0 nM 4.72 Antibacterial activity against wild type Acinetobacter baumannii ATCC 17978 asse... 38134355
Pseudomonas aeruginosa IC50 = 32900.0 nM 4.48 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Pseudomonas aeruginosa IC50 = 38700.0 nM 4.41 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 83200.0 nM 4.08 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Acinetobacter baumannii IC50 = 83200.0 nM 4.08 Antibacterial activity against wild type Acinetobacter baumannii assessed as inh... 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
38134355 10.1021/acs.jmedchem.3c01831 Acinetobacter baumannii 1

Data from ChEMBL 36 via Core Engine