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Compound Detail

CHEMBL3590173

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CO[C@H]1O[C@H](CNC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3590173
Phase Preclinical
Structure Type MOL
InChI Key LHFOPICMJLPBDI-DAGKTCNCSA-N
4
Targets
7
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
-0.73
ALogP
6
HBA
4
HBD
108.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21NO6
MW 323.35
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.95

Activity Summary

IC50 4 meas. best 4.43
Kd 3 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PA-I galactophilic lectin
CHEMBL3351196
 Kd 4.75 4.75 18000.0 1
Fucose-binding lectin PA-IIL
CHEMBL4523938
 Kd 4.75 4.75 18000.0 1
Unchecked
CHEMBL612545
 Kd 4.73 4.73 18500.0 1
Transcriptional activator protein LasR
CHEMBL1075207
 IC50 4.43 4.43 37000.0 1
Fucose-binding lectin PA-IIL
CHEMBL4523938
 IC50 4.43 4.4233 37000.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fucose-binding lectin PA-IIL Kd = 18000.0 nM 4.75 Binding affinity to recombinant Pseudomonas aeruginosa LecB expressed in Escheri... 35777073
PA-I galactophilic lectin Kd = 18000.0 nM 4.75 Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation co... 26804741
Unchecked Kd = 18500.0 nM 4.73 Binding affinity to Pseudomonas aeruginosa LecB -
Fucose-binding lectin PA-IIL IC50 = 37000.0 nM 4.43 Inhibition of Pseudomonas aeruginosa PAO1 LecB after 6 hrs by fluorescence polar... 31553873
Fucose-binding lectin PA-IIL IC50 = 37000.0 nM 4.43 Inhibition of recombinant Pseudomonas aeruginosa LecB expressed in Escherichia c... 35777073
Transcriptional activator protein LasR IC50 = 37000.0 nM 4.43 Inhibition of LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1... 38801798
Fucose-binding lectin PA-IIL IC50 = 39000.0 nM 4.41 Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen... 31553873

Literature References

PubMed DOI Target Context # Activities
31553873 10.1021/acs.jmedchem.9b01120 Fucose-binding lectin PA-IIL 2
35777073 10.1021/acs.jmedchem.1c01039 Fucose-binding lectin PA-IIL 2
- 10.1039/C3MD00346A Unchecked 1
26804741 10.1021/acs.jmedchem.5b01698 PA-I galactophilic lectin 1
26804741 10.1021/acs.jmedchem.5b01698 ADMET 1
38801798 10.1016/j.ejmech.2024.116525 Transcriptional activator protein LasR 1

Data from ChEMBL 36 via Core Engine