Compound Detail
CHEMBL1091111
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Basic Information
| ChEMBL ID | CHEMBL1091111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCYPZENJVAFAOH-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
2.87
ALogP
7
HBA
0
HBD
80.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.11
Ki 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 11.0 | nM | 7.96 | Binding affinity to OX2 receptor by radioligand displacement assay | 20207138 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 12.0 | nM | 7.92 | Binding affinity to OX1 receptor by radioligand displacement assay | 20207138 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 77.0 | nM | 7.11 | Antagonist activity at OX1 receptor assessed as inhibition of calcium flux by FL... | 20207138 |
| Orexin receptor type 2 | IC50 | = | 110.0 | nM | 6.96 | Antagonist activity at OX2 receptor assessed as inhibition of calcium flux by FL... | 20207138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20207138 | 10.1016/j.bmcl.2010.01.138 | Orexin/Hypocretin receptor type 1 | 2 |
| 20207138 | 10.1016/j.bmcl.2010.01.138 | Orexin receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine