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

CHEMBL5173353

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
Cl.N=C(N)NCc1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173353
Phase Preclinical
Structure Type MOL
InChI Key WWJXEWRCIXPMMS-PFEQFJNWSA-N
Parent Compound CHEMBL5221712
Active Moiety CHEMBL5221712
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
1.79
ALogP
4
HBA
4
HBD
111.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20ClFN4O3
MW 394.83
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.69

Activity Summary

IC50 8 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudomonas aeruginosa
CHEMBL348
 IC50 4.92 4.755 12000.0 2
Acinetobacter baumannii
CHEMBL614425
 IC50 4.49 4.28 32500.0 3
Escherichia coli
CHEMBL354
 IC50 4.25 4.2333 55700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudomonas aeruginosa IC50 = 12000.0 nM 4.92 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Pseudomonas aeruginosa IC50 = 25700.0 nM 4.59 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Acinetobacter baumannii IC50 = 32500.0 nM 4.49 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 56100.0 nM 4.25 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Escherichia coli IC50 = 55700.0 nM 4.25 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 63800.0 nM 4.2 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Acinetobacter baumannii IC50 = 65900.0 nM 4.18 Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... 36257060
Acinetobacter baumannii IC50 = 67800.0 nM 4.17 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