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Compound Detail

CHEMBL5179818

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Cl.Cl.NCc1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179818
Phase Preclinical
Structure Type MOL
InChI Key OMAUBLKVKZMTEM-FFXKMJQXSA-N
Parent Compound CHEMBL4211138
Active Moiety CHEMBL4211138
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
1.97
ALogP
5
HBA
3
HBD
96.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19Cl2FN2O4
MW 405.25
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.29

Activity Summary

IC50 13 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudomonas aeruginosa
CHEMBL348
 IC50 6.7 5.25 200.0 4
Escherichia coli
CHEMBL354
 IC50 5.0 4.7 10000.0 4
Calmodulin-like protein 3
CHEMBL5169127
 IC50 4.99 4.99 10300.0 1
Acinetobacter baumannii
CHEMBL614425
 IC50 4.81 4.615 15400.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudomonas aeruginosa IC50 = 200.0 nM 6.7 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Pseudomonas aeruginosa IC50 = 2200.0 nM 5.66 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Escherichia coli IC50 = 10000.0 nM 5.0 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 10300.0 nM 4.99 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Calmodulin-like protein 3 IC50 = 10300.0 nM 4.99 Inhibition of CALML3 (unknown origin) assessed as apparent protein translation i... 36257060
Acinetobacter baumannii IC50 = 15400.0 nM 4.81 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Acinetobacter baumannii IC50 = 15400.0 nM 4.81 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 23300.0 nM 4.63 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Acinetobacter baumannii IC50 = 37600.0 nM 4.42 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Acinetobacter baumannii IC50 = 37600.0 nM 4.42 Antibacterial activity against wild type Acinetobacter baumannii assessed as inh... 36257060
Pseudomonas aeruginosa IC50 = 40800.0 nM 4.39 Antibacterial activity against recombinant OM pore producing Pseudomonas aerugin... 36257060
Pseudomonas aeruginosa IC50 = 55900.0 nM 4.25 Antibacterial activity against wild type Pseudomonas aeruginosa assessed as inhi... 36257060
Escherichia coli IC50 = 66100.0 nM 4.18 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 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 Unchecked 2
36257060 10.1021/acs.jmedchem.2c01349 Staphylococcus aureus 1
36257060 10.1021/acs.jmedchem.2c01349 Calmodulin-like protein 3 1

Data from ChEMBL 36 via Core Engine