Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5209470

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[n+]1ccccc1-c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5209470
Phase Preclinical
Structure Type MOL
InChI Key KOGGDBGPPQOXIV-GMUIIQOCSA-M
Parent Compound CHEMBL5222829
Active Moiety CHEMBL5222829
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
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 -0.53

Activity Summary

IC50 10 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.92 5.2667 1200.0 3
Escherichia coli
CHEMBL354
 IC50 5.51 4.9725 3100.0 4
Acinetobacter baumannii
CHEMBL614425
 IC50 4.99 4.8533 10200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudomonas aeruginosa IC50 = 1200.0 nM 5.92 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 3100.0 nM 5.51 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Escherichia coli IC50 = 4400.0 nM 5.36 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Pseudomonas aeruginosa IC50 = 8400.0 nM 5.08 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Acinetobacter baumannii IC50 = 10200.0 nM 4.99 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 13300.0 nM 4.88 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Escherichia coli IC50 = 13200.0 nM 4.88 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Pseudomonas aeruginosa IC50 = 15900.0 nM 4.8 Antibacterial activity against recombinant OM pore producing Pseudomonas aerugin... 36257060
Acinetobacter baumannii IC50 = 20400.0 nM 4.69 Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... 36257060
Escherichia coli IC50 = 72600.0 nM 4.14 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 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

Data from ChEMBL 36 via Core Engine