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Compound Detail

CHEMBL1234282

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CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1234282
Phase Preclinical
Structure Type MOL
InChI Key OHWCAVRRXKJCRB-CXNFULCWSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

178.2
MW (Da)
-1.54
ALogP
5
HBA
3
HBD
79.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H14O5
MW 178.18
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 2.62

Activity Summary

IC50 7 meas. best 6.57
Kd 5 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fucose-binding lectin PA-IIL
CHEMBL4523938
 IC50 6.57 6.234 270.0 5
PA-I galactophilic lectin
CHEMBL3351196
 Kd 6.37 6.37 430.0 2
Fucose-binding lectin PA-IIL
CHEMBL4523938
 Kd 6.37 6.37 430.0 1
Unchecked
CHEMBL612545
 Kd 6.37 6.37 430.0 2
Unchecked
CHEMBL612545
 IC50 6.27 6.185 534.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fucose-binding lectin PA-IIL IC50 = 270.0 nM 6.57 Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen... 31553873
Unchecked Kd = 430.0 nM 6.37 Binding affinity to Pseudomonas aeruginosa LecB by ITC method 25419855
Fucose-binding lectin PA-IIL Kd = 430.0 nM 6.37 Binding affinity to recombinant Pseudomonas aeruginosa lecB expressed in Escheri... 34542288
Unchecked Kd = 430.0 nM 6.37 Binding affinity to Pseudomonas aeruginosa PA-IIL assessed as dissociation const... 36256875
PA-I galactophilic lectin Kd = 430.0 nM 6.37 Binding affinity to recombinant Pseudomonas aeruginosa LecA expressed in Escheri... 35777073
PA-I galactophilic lectin Kd = 430.0 nM 6.37 Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation co... 26804741
Unchecked IC50 = 534.0 nM 6.27 Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL2... 32924479
Fucose-binding lectin PA-IIL IC50 = 600.0 nM 6.22 Competitive binding affinity to recombinant Pseudomonas aeruginosa PA14 LecB exp... 36201248
Fucose-binding lectin PA-IIL IC50 = 600.0 nM 6.22 Competitive binding affinity to recombinant Pseudomonas aeruginosa PAO1 LecB exp... 36201248
Unchecked IC50 = 790.0 nM 6.1 Inhibition of Pseudomonas aeruginosa PA14 LecB expressed in Escherichia coli BL2... 32924479
Fucose-binding lectin PA-IIL IC50 = 840.0 nM 6.08 Inhibition of Pseudomonas aeruginosa PAO1 LecB after 6 hrs by fluorescence polar... 31553873
Fucose-binding lectin PA-IIL IC50 = 840.0 nM 6.08 Inhibition of Pseudomonas aeruginosa LecB by fluorescence polarization assay 31449405

Literature References

PubMed DOI Target Context # Activities
25419855 10.1021/jm500038p Pseudomonas aeruginosa 9
34542288 10.1021/acs.jmedchem.1c01241 Fucose-binding lectin PA-IIL 4
31553873 10.1021/acs.jmedchem.9b01120 Fucose-binding lectin PA-IIL 2
32924479 10.1021/acs.jmedchem.0c00856 Unchecked 2
36201248 10.1021/acs.jmedchem.2c01214 Fucose-binding lectin PA-IIL 2
25419855 10.1021/jm500038p Unchecked 1
- 10.1039/C5MD00557D Lectin 1
31449405 10.1021/acs.jmedchem.9b00481 Fucose-binding lectin PA-IIL 1
36256875 10.1021/acs.jmedchem.2c01373 Unchecked 1
35777073 10.1021/acs.jmedchem.1c01039 PA-I galactophilic lectin 1
26804741 10.1021/acs.jmedchem.5b01698 PA-I galactophilic lectin 1

Data from ChEMBL 36 via Core Engine