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Compound Detail

CHEMBL5204810

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O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(SC(F)(F)F)cc2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5204810
Phase Preclinical
Structure Type MOL
InChI Key MZTSPJSUAPKXOZ-GFCCVEGCSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
4.42
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13F4NO3S
MW 387.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.03

Activity Summary

IC50 11 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 5.31 4.966 4900.0 5
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.16 4.635 6900.0 2
Acinetobacter baumannii
CHEMBL614425
 IC50 5.09 4.74 8100.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 4900.0 nM 5.31 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 6900.0 nM 5.16 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Pseudomonas aeruginosa IC50 = 6900.0 nM 5.16 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 8100.0 nM 5.09 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 9100.0 nM 5.04 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Escherichia coli IC50 = 9400.0 nM 5.03 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Escherichia coli IC50 = 13500.0 nM 4.87 Antibacterial activity against wild type Escherichia coli ATCC 25922 assessed as... 38134355
Acinetobacter baumannii IC50 = 23500.0 nM 4.63 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Escherichia coli IC50 = 35100.0 nM 4.46 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 36257060
Acinetobacter baumannii IC50 = 63500.0 nM 4.2 Antibacterial activity against wild type Acinetobacter baumannii assessed as inh... 36257060
Pseudomonas aeruginosa IC50 = 78200.0 nM 4.11 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 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 2
38134355 10.1021/acs.jmedchem.3c01831 Escherichia coli 1

Data from ChEMBL 36 via Core Engine