Compound Detail
CHEMBL5926251
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OCC1O[C@@H](S[C@@H]2O[C@H](CO)C(O)C(n3cc(-c4cccc(F)c4)nn3)[C@H]2O)C(O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5926251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGIDGBAHDZEYMT-YFJDYNSLSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
648.6
MW (Da)
-0.12
ALogP
15
HBA
6
HBD
201.3
PSA (Ų)
0.15
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galectin-3 CHEMBL4531 | Kd | 9.0 | 9.0 | 1.0 | 2 |
| Galectin-1 CHEMBL4915 | Kd | 7.22 | 7.22 | 60.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galectin-3 | Kd | = | 1.0 | nM | 9.0 | Evaluation of Kd Values: The affinity of compounds S8a-c, S11, S16, S20a-b and S... | - |
| Galectin-3 | Kd | = | 1.0 | nM | 9.0 | Evaluation of Kd Values: The affinity of compounds S8a-c, S11, S16, S20a-b and S... | - |
| Galectin-1 | Kd | = | 60.0 | nM | 7.22 | Evaluation of Kd Values: The affinity of compounds S8a-c, S11, S16, S20a-b and S... | - |
| Galectin-1 | Kd | = | 60.0 | nM | 7.22 | Evaluation of Kd Values: The affinity of compounds S8a-c, S11, S16, S20a-b and S... | - |
Data from ChEMBL 36 via Core Engine