Compound Detail
CHEMBL3797852
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CO[C@H]1O[C@H]([C@@H](O)CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3797852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYUNBLYZSIWBJL-HPEALNBZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
-1.29
ALogP
8
HBA
5
HBD
145.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.86
Kd 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PA-I galactophilic lectin CHEMBL3351196 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| Lectin CHEMBL3797020 | IC50 | 4.86 | 4.86 | 13800.0 | 1 |
| PA-I galactophilic lectin CHEMBL3351196 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PA-I galactophilic lectin | Kd | = | 100.0 | nM | 7.0 | Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation co... | 26804741 |
| Lectin | IC50 | = | 13800.0 | nM | 4.86 | Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocar... | - |
| PA-I galactophilic lectin | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of Pseudomonas aeruginosa LecB | 26804741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26804741 | 10.1021/acs.jmedchem.5b01698 | PA-I galactophilic lectin | 2 |
| - | 10.1039/C5MD00557D | Lectin | 1 |
Data from ChEMBL 36 via Core Engine