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Compound Detail

CHEMBL5180722

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Nc1cccc(C#Cc2ccc(N3C[C@H](CO)OC3=O)cc2F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180722
Phase Preclinical
Structure Type MOL
InChI Key IZSYDYAXUKXTEE-CQSZACIVSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

327.3
MW (Da)
1.52
ALogP
5
HBA
2
HBD
88.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14FN3O3
MW 327.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.95

Activity Summary

IC50 7 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 4.72 4.5275 19200.0 4
Acinetobacter baumannii
CHEMBL614425
 IC50 4.3 4.1667 49800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 19200.0 nM 4.72 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Escherichia coli IC50 = 20500.0 nM 4.69 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 34200.0 nM 4.47 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Acinetobacter baumannii IC50 = 49800.0 nM 4.3 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Escherichia coli IC50 = 59000.0 nM 4.23 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 36257060
Acinetobacter baumannii IC50 = 76700.0 nM 4.12 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 83900.0 nM 4.08 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 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