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Compound Detail

CHEMBL5191488

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CCOC(=O)C(C)(C)CC#Cc1ccc(N2C[C@H](CO)OC2=O)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191488
Phase Preclinical
Structure Type MOL
InChI Key XNIDUQFKMFHWRX-OAHLLOKOSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
2.47
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22FNO5
MW 363.39
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.67

Activity Summary

IC50 7 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 4.75 4.53 17800.0 3
Pseudomonas aeruginosa
CHEMBL348
 IC50 4.52 4.52 30100.0 1
Acinetobacter baumannii
CHEMBL614425
 IC50 4.52 4.3667 30300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 17800.0 nM 4.75 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 21900.0 nM 4.66 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 30300.0 nM 4.52 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Pseudomonas aeruginosa IC50 = 30100.0 nM 4.52 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 44000.0 nM 4.36 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Acinetobacter baumannii IC50 = 60300.0 nM 4.22 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Escherichia coli IC50 = 65300.0 nM 4.18 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 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