Compound Detail
CHEMBL3394828
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Basic Information
| ChEMBL ID | CHEMBL3394828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMNXZVYJHQFMCI-TZIWHRDSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
4.80
ALogP
5
HBA
0
HBD
60.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 1.0 | nM | 9.0 | Antagonist activity at human OX2R by radioligand displacement assay | 25577040 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 13.0 | nM | 7.89 | Antagonist activity at human OX1R by radioligand displacement assay | 25577040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Unchecked | 1 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Orexin/Hypocretin receptor type 1 | 1 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Orexin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine