Compound Detail
CHEMBL5820894
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CCCCNC(=O)c1cn(C2C(O)[C@@H](CO)OC(S[C@@H]3OC(CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)C3O)[C@@H]2O)nn1
Basic Information
| ChEMBL ID | CHEMBL5820894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNPKVJDANWVCBP-SANJMGJPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
689.7
MW (Da)
-1.12
ALogP
16
HBA
7
HBD
230.4
PSA (Ų)
0.09
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 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 | 1 |
| Galectin-1 CHEMBL4915 | Kd | 7.11 | 7.11 | 77.0 | 1 |
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-1 | Kd | = | 77.0 | nM | 7.11 | Evaluation of Kd Values: The affinity of compounds S8a-c, S11, S16, S20a-b and S... | - |
Data from ChEMBL 36 via Core Engine