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Compound Detail

CHEMBL5202730

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O=C1O[C@@H](CO)CN1c1ccc(-c2ccncc2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5202730
Phase Preclinical
Structure Type MOL
InChI Key GYCRXPMBDQIKHD-GFCCVEGCSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
2.21
ALogP
4
HBA
1
HBD
62.7
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 C15H13FN2O3
MW 288.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.88

Activity Summary

IC50 13 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 6.1 5.3975 800.0 4
Calmodulin-like protein 3
CHEMBL5169127
 IC50 5.89 5.89 1300.0 1
Acinetobacter baumannii
CHEMBL614425
 IC50 5.85 5.315 1400.0 4
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.54 4.8275 2900.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 800.0 nM 6.1 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 1300.0 nM 5.89 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Calmodulin-like protein 3 IC50 = 1300.0 nM 5.89 Inhibition of CALML3 (unknown origin) assessed as apparent protein translation i... 36257060
Acinetobacter baumannii IC50 = 1400.0 nM 5.85 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Acinetobacter baumannii IC50 = 1400.0 nM 5.85 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Pseudomonas aeruginosa IC50 = 2900.0 nM 5.54 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 5600.0 nM 5.25 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Pseudomonas aeruginosa IC50 = 8100.0 nM 5.09 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Acinetobacter baumannii IC50 = 16500.0 nM 4.78 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Acinetobacter baumannii IC50 = 16500.0 nM 4.78 Antibacterial activity against wild type Acinetobacter baumannii assessed as inh... 36257060
Pseudomonas aeruginosa IC50 = 44200.0 nM 4.36 Antibacterial activity against wild type Pseudomonas aeruginosa assessed as inhi... 36257060
Escherichia coli IC50 = 44300.0 nM 4.35 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 36257060
Pseudomonas aeruginosa IC50 = 48200.0 nM 4.32 Antibacterial activity against recombinant OM pore producing Pseudomonas aerugin... 36257060

Literature References

PubMed DOI Target Context # Activities
36257060 10.1021/acs.jmedchem.2c01349 Pseudomonas aeruginosa 9
36257060 10.1021/acs.jmedchem.2c01349 Acinetobacter baumannii 9
36257060 10.1021/acs.jmedchem.2c01349 Escherichia coli 9
36257060 10.1021/acs.jmedchem.2c01349 Klebsiella pneumoniae 4
36257060 10.1021/acs.jmedchem.2c01349 Klebsiella aerogenes 2
36257060 10.1021/acs.jmedchem.2c01349 Staphylococcus aureus 1
36257060 10.1021/acs.jmedchem.2c01349 Calmodulin-like protein 3 1
36257060 10.1021/acs.jmedchem.2c01349 Unchecked 1

Data from ChEMBL 36 via Core Engine