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Compound Detail

CHEMBL5179408

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Cl.NCc1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179408
Phase Preclinical
Structure Type MOL
InChI Key VEODSRXJXJEXBF-PFEQFJNWSA-N
Parent Compound CHEMBL5221675
Active Moiety CHEMBL5221675
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
2.27
ALogP
4
HBA
2
HBD
75.8
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClFN2O3
MW 352.79
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.60

Activity Summary

IC50 12 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 5.77 5.4175 1700.0 4
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.48 4.9475 3300.0 4
Acinetobacter baumannii
CHEMBL614425
 IC50 5.09 4.735 8200.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 1700.0 nM 5.77 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 2600.0 nM 5.58 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Escherichia coli IC50 = 2600.0 nM 5.58 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Pseudomonas aeruginosa IC50 = 3300.0 nM 5.48 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Acinetobacter baumannii IC50 = 8200.0 nM 5.09 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Pseudomonas aeruginosa IC50 = 8100.0 nM 5.09 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 14300.0 nM 4.84 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Acinetobacter baumannii IC50 = 17700.0 nM 4.75 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Escherichia coli IC50 = 18100.0 nM 4.74 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 36257060
Pseudomonas aeruginosa IC50 = 23000.0 nM 4.64 Antibacterial activity against wild type Pseudomonas aeruginosa assessed as inhi... 36257060
Pseudomonas aeruginosa IC50 = 26300.0 nM 4.58 Antibacterial activity against recombinant OM pore producing Pseudomonas aerugin... 36257060
Acinetobacter baumannii IC50 = 54500.0 nM 4.26 Antibacterial activity against wild type Acinetobacter baumannii assessed as inh... 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

Data from ChEMBL 36 via Core Engine