Compound Detail
CHEMBL3597957
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Cc1oc([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3ncnn3)C2)nc1C(C)(C)O
Basic Information
| ChEMBL ID | CHEMBL3597957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBHFHVZZJPNRNM-UKRRQHHQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
2.59
ALogP
8
HBA
1
HBD
110.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.87 | 7.87 | 13.5 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 5.42 | 5.42 | 3840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | IC50 | = | 13.5 | nM | 7.87 | Antagonist activity at orexin-2 receptor (unknown origin) | 26045032 |
| Orexin receptor type 2 | IC50 | = | 13.5 | nM | 7.87 | FLIPR Ca2+ Flux Assay: For intracellular calcium measurements, Chinese hamster o... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 3840.0 | nM | 5.42 | Antagonist activity at orexin-1 receptor (unknown origin) | 26045032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26045032 | 10.1016/j.bmcl.2015.05.012 | Orexin receptor type 2 | 1 |
| 26045032 | 10.1016/j.bmcl.2015.05.012 | Orexin/Hypocretin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine