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Compound Detail

CHEMBL5176762

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COc1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5176762
Phase Preclinical
Structure Type MOL
InChI Key MCDKBABTMPLSKX-CQSZACIVSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
2.82
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16FNO4
MW 317.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.67

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 6.7 5.83 200.0 4
Acinetobacter baumannii
CHEMBL614425
 IC50 6.22 6.19 600.0 2
Pseudomonas aeruginosa
CHEMBL348
 IC50 6.16 6.04 700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 200.0 nM 6.7 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 300.0 nM 6.52 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 600.0 nM 6.22 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 700.0 nM 6.16 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Pseudomonas aeruginosa IC50 = 700.0 nM 6.16 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Pseudomonas aeruginosa IC50 = 1200.0 nM 5.92 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 3400.0 nM 5.47 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Escherichia coli IC50 = 23300.0 nM 4.63 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
36257060 10.1021/acs.jmedchem.2c01349 Unchecked 3

Data from ChEMBL 36 via Core Engine