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Compound Detail

CHEMBL5183837

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C[n+]1ccc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5183837
Phase Preclinical
Structure Type MOL
InChI Key BCBDHBSEJZUWDG-FSRHSHDFSA-M
Parent Compound CHEMBL5221990
Active Moiety CHEMBL5221990
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.30
ALogP
3
HBA
1
HBD
53.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClFN2O3
MW 414.86
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.50

Activity Summary

IC50 8 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 6.3 5.795 500.0 4
Calmodulin-like protein 3
CHEMBL5169127
 IC50 6.3 6.3 500.0 1
Acinetobacter baumannii
CHEMBL614425
 IC50 5.0 4.72 10000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 500.0 nM 6.3 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 500.0 nM 6.3 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Calmodulin-like protein 3 IC50 = 500.0 nM 6.3 Inhibition of CALML3 (unknown origin) assessed as apparent protein translation i... 36257060
Escherichia coli IC50 = 1700.0 nM 5.77 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Acinetobacter baumannii IC50 = 10000.0 nM 5.0 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Acinetobacter baumannii IC50 = 10800.0 nM 4.97 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 15400.0 nM 4.81 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 36257060
Acinetobacter baumannii IC50 = 64000.0 nM 4.19 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060

Literature References

PubMed DOI Target Context # Activities
36257060 10.1021/acs.jmedchem.2c01349 Pseudomonas aeruginosa 9
36257060 10.1021/acs.jmedchem.2c01349 Acinetobacter baumannii 9
36257060 10.1021/acs.jmedchem.2c01349 Escherichia coli 9
36257060 10.1021/acs.jmedchem.2c01349 Klebsiella pneumoniae 4
36257060 10.1021/acs.jmedchem.2c01349 Klebsiella aerogenes 2
36257060 10.1021/acs.jmedchem.2c01349 Staphylococcus aureus 1
36257060 10.1021/acs.jmedchem.2c01349 Calmodulin-like protein 3 1
36257060 10.1021/acs.jmedchem.2c01349 Unchecked 1

Data from ChEMBL 36 via Core Engine