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Compound Detail

CHEMBL5175286

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O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(-c3ccccn3)cc2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5175286
Phase Preclinical
Structure Type MOL
InChI Key ALDBCVZRNDKPSC-QGZVFWFLSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.87
ALogP
4
HBA
1
HBD
62.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17FN2O3
MW 364.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.00

Activity Summary

IC50 9 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 4.87 4.366 13500.0 5
Acinetobacter baumannii
CHEMBL614425
 IC50 4.67 4.56 21500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 13500.0 nM 4.87 Antibacterial activity against wild type Escherichia coli ATCC 25922 assessed as... 38134355
Acinetobacter baumannii IC50 = 21500.0 nM 4.67 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Acinetobacter baumannii IC50 = 21500.0 nM 4.67 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 35300.0 nM 4.45 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Acinetobacter baumannii IC50 = 35300.0 nM 4.45 Antibacterial activity against wild type Acinetobacter baumannii assessed as inh... 36257060
Escherichia coli IC50 = 47200.0 nM 4.33 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Escherichia coli IC50 = 55200.0 nM 4.26 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 55600.0 nM 4.25 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 76200.0 nM 4.12 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
38134355 10.1021/acs.jmedchem.3c01831 Escherichia coli 1

Data from ChEMBL 36 via Core Engine