Compound Detail
CHEMBL3394845
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C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL3394845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPBHSSZIKGJTBP-RTBURBONSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
5.51
ALogP
4
HBA
0
HBD
55.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 0.8 | nM | 9.1 | Antagonist activity at human OX2R by radioligand displacement assay | 25577040 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 1200.0 | nM | 5.92 | 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 | Orexin/Hypocretin receptor type 1 | 1 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Orexin receptor type 2 | 1 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine