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Compound Detail

CHEMBL5197646

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N/C(=N/O)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5197646
Phase Preclinical
Structure Type MOL
InChI Key SHQGHMNZACEZEE-CYBMUJFWSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

345.3
MW (Da)
1.90
ALogP
5
HBA
3
HBD
108.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16FN3O4
MW 345.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.84

Activity Summary

IC50 12 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 6.22 5.292 600.0 5
Acinetobacter baumannii
CHEMBL614425
 IC50 6.05 5.545 900.0 4
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.75 5.08 1800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 600.0 nM 6.22 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Acinetobacter baumannii IC50 = 900.0 nM 6.05 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 1000.0 nM 6.0 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 1200.0 nM 5.92 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Pseudomonas aeruginosa IC50 = 1800.0 nM 5.75 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 2800.0 nM 5.55 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Pseudomonas aeruginosa IC50 = 5100.0 nM 5.29 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Escherichia coli IC50 = 7500.0 nM 5.12 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Escherichia coli IC50 = 13500.0 nM 4.87 Antibacterial activity against wild type Escherichia coli ATCC 25922 assessed as... 38134355
Acinetobacter baumannii IC50 = 22100.0 nM 4.66 Antibacterial activity against wild type Acinetobacter baumannii assessed as inh... 36257060
Escherichia coli IC50 = 55900.0 nM 4.25 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 36257060
Pseudomonas aeruginosa IC50 = 63600.0 nM 4.2 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
38134355 10.1021/acs.jmedchem.3c01831 Escherichia coli 1

Data from ChEMBL 36 via Core Engine