Compound Detail
CHEMBL3394833
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Basic Information
| ChEMBL ID | CHEMBL3394833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBHKKDNCENFLJU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
3.89
ALogP
6
HBA
0
HBD
73.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 5.99 | 5.99 | 1030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 5.1 | nM | 8.29 | Antagonist activity at human OX2R by radioligand displacement assay | 25577040 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 1030.0 | nM | 5.99 | 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