Compound Detail
CHEMBL4450053
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COc1ccc(/C=C/C(=O)NC[C@H]2O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]2O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4450053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSOXNRHEAAYSSF-UJMIPNDGSA-N |
2
Targets
6
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
-0.71
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.7
Kd 2 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fucose-binding lectin PA-IIL CHEMBL4523938 | Kd | 5.11 | 5.11 | 7700.0 | 1 |
| PA-I galactophilic lectin CHEMBL3351196 | Kd | 4.96 | 4.96 | 11000.0 | 1 |
| Fucose-binding lectin PA-IIL CHEMBL4523938 | IC50 | 4.7 | 4.6325 | 19900.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1467 | hr | Pseudomonas aeruginosa |
| 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 | = | 7700.0 | nM | 5.11 | Binding affinity to Pseudomonas aeruginosa LecB | 30347328 |
| PA-I galactophilic lectin | Kd | = | 11000.0 | nM | 4.96 | Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation co... | 26804741 |
| Fucose-binding lectin PA-IIL | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Pseudomonas aeruginosa PAO1 LecB after 6 hrs by fluorescence polar... | 31553873 |
| Fucose-binding lectin PA-IIL | IC50 | = | 19900.0 | nM | 4.7 | Inhibition of Pseudomonas aeruginosa LecB | 30347328 |
| Fucose-binding lectin PA-IIL | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Pseudomonas aeruginosa LecB incubated for 8 to 22 hrs by fluoresce... | 35777073 |
| Fucose-binding lectin PA-IIL | IC50 | = | 37000.0 | nM | 4.43 | Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen... | 31553873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30347328 | 10.1016/j.ejmech.2018.10.036 | Fucose-binding lectin PA-IIL | 3 |
| 31553873 | 10.1021/acs.jmedchem.9b01120 | Fucose-binding lectin PA-IIL | 2 |
| 35777073 | 10.1021/acs.jmedchem.1c01039 | Fucose-binding lectin PA-IIL | 1 |
| 26804741 | 10.1021/acs.jmedchem.5b01698 | PA-I galactophilic lectin | 1 |
| 26804741 | 10.1021/acs.jmedchem.5b01698 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine