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Compound Detail

CHEMBL5185157

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CC(O)c1ccc(OCC#Cc2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5185157
Phase Preclinical
Structure Type MOL
InChI Key INISWGJPJIOSAY-JANGERMGSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
2.63
ALogP
5
HBA
2
HBD
79.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20FNO5
MW 385.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

IC50 7 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 4.87 4.5525 13500.0 4
Acinetobacter baumannii
CHEMBL614425
 IC50 4.46 4.335 34700.0 2
Pseudomonas aeruginosa
CHEMBL348
 IC50 4.04 4.04 91300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 13500.0 nM 4.87 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 24700.0 nM 4.61 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Escherichia coli IC50 = 30200.0 nM 4.52 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Acinetobacter baumannii IC50 = 34700.0 nM 4.46 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 61900.0 nM 4.21 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Escherichia coli IC50 = 62400.0 nM 4.21 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 36257060
Pseudomonas aeruginosa IC50 = 91300.0 nM 4.04 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 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