Compound Detail
CHEMBL5419999
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C=C(c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)c1cccc(S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1
Basic Information
| ChEMBL ID | CHEMBL5419999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIUXRKVBMYYUDM-YBBPNLDZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
568.7
MW (Da)
-0.47
ALogP
12
HBA
8
HBD
180.3
PSA (Ų)
0.21
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PA-I galactophilic lectin CHEMBL3351196 | Kd | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PA-I galactophilic lectin | Kd | = | 160.0 | nM | 6.8 | Binding affinity to Pseudomonas aeruginosa LecA expressed in Escherichia coli BL... | 36549118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36549118 | 10.1016/j.ejmech.2022.115025 | PA-I galactophilic lectin | 4 |
| 36549118 | 10.1016/j.ejmech.2022.115025 | Pseudomonas aeruginosa | 4 |
| 36549118 | 10.1016/j.ejmech.2022.115025 | MRC5 | 4 |
Data from ChEMBL 36 via Core Engine