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Compound Detail

CHEMBL5197931

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O=C1O[C@@H](CO)CN1c1ccc(-c2ccnc(N3CCCC3)c2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5197931
Phase Preclinical
Structure Type MOL
InChI Key JHUGVNMZHNUHGP-OAHLLOKOSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
2.81
ALogP
5
HBA
1
HBD
65.9
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20FN3O3
MW 357.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.24

Activity Summary

IC50 8 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 5.82 5.3433 1500.0 3
Acinetobacter baumannii
CHEMBL614425
 IC50 4.72 4.256 19000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 1500.0 nM 5.82 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 4000.0 nM 5.4 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Escherichia coli IC50 = 15400.0 nM 4.81 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Acinetobacter baumannii IC50 = 19000.0 nM 4.72 Antibacterial activity against wild type Acinetobacter baumannii ATCC 17978 asse... 38134355
Acinetobacter baumannii IC50 = 72400.0 nM 4.14 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Acinetobacter baumannii IC50 = 72400.0 nM 4.14 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 71900.0 nM 4.14 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Acinetobacter baumannii IC50 = 71900.0 nM 4.14 Antibacterial activity against wild type Acinetobacter baumannii assessed as inh... 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 1
38134355 10.1021/acs.jmedchem.3c01831 Acinetobacter baumannii 1

Data from ChEMBL 36 via Core Engine