Compound Detail
CHEMBL3289607
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C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3289607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STKUCSFEBXPTAY-GSUVRYNNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
686.7
MW (Da)
-2.52
ALogP
17
HBA
8
HBD
260.6
PSA (Ų)
0.08
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 8.62 | 8.62 | 2.4 | 1 |
| Interleukin-2 CHEMBL5880 | Kd | 8.59 | 8.59 | 2.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 2.4 | nM | 8.62 | Binding affinity to Bcl-xL (unknown origin) | 24974349 |
| Interleukin-2 | Kd | = | 2.59 | nM | 8.59 | Binding affinity to IL-2 (unknown origin) | 24974349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24974349 | 10.1016/j.ejmech.2014.06.037 | No relevant target | 1 |
| 24974349 | 10.1016/j.ejmech.2014.06.037 | Unchecked | 1 |
| 24974349 | 10.1016/j.ejmech.2014.06.037 | Interleukin-2 | 1 |
| 24974349 | 10.1016/j.ejmech.2014.06.037 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine