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Compound Detail

CHEMBL5193973

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CC(C)[n+]1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5193973
Phase Preclinical
Structure Type MOL
InChI Key BVJJSGDILRGKPC-XFULWGLBSA-M
Parent Compound CHEMBL5222233
Active Moiety CHEMBL5222233
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.68
ALogP
3
HBA
1
HBD
53.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20ClFN2O3
MW 366.82
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.56

Activity Summary

IC50 10 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 4.78 4.5025 16600.0 4
Acinetobacter baumannii
CHEMBL614425
 IC50 4.66 4.455 22000.0 4
Pseudomonas aeruginosa
CHEMBL348
 IC50 4.46 4.45 35100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 16600.0 nM 4.78 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 16900.0 nM 4.77 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Acinetobacter baumannii IC50 = 22000.0 nM 4.66 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Acinetobacter baumannii IC50 = 22300.0 nM 4.65 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 34500.0 nM 4.46 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Pseudomonas aeruginosa IC50 = 35100.0 nM 4.46 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Pseudomonas aeruginosa IC50 = 36600.0 nM 4.44 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 42800.0 nM 4.37 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Escherichia coli IC50 = 81600.0 nM 4.09 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 36257060
Acinetobacter baumannii IC50 = 89500.0 nM 4.05 Antibacterial activity against wild type Acinetobacter baumannii assessed as inh... 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

Data from ChEMBL 36 via Core Engine