Compound Detail
CHEMBL429130
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Basic Information
| ChEMBL ID | CHEMBL429130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXDLFFKESRTHHC-QFIPXVFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
4.09
ALogP
6
HBA
1
HBD
72.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 0.3 | nM | 9.52 | Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]i... | 18207395 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 9.0 | nM | 8.05 | Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-py... | 18207395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18207395 | 10.1016/j.bmcl.2008.01.001 | Orexin receptor type 2 | 2 |
| 18207395 | 10.1016/j.bmcl.2008.01.001 | Orexin/Hypocretin receptor type 1 | 2 |
| 18207395 | 10.1016/j.bmcl.2008.01.001 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine