Compound Detail
CHEMBL3394829
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Basic Information
| ChEMBL ID | CHEMBL3394829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQKJXQYTVDPWOS-IEBWSBKVSA-N |
3
Targets
6
Activities
2
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 4 meas. best 9.96
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 9.96 | 9.74 | 0.1 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL1075232 | Ki | 8.47 | 8.47 | 3.4 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 7.98 | 7.98 | 10.5 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 0.11 | nM | 9.96 | Radioligand Binding Assay: Compound potency can be assessed by a radioligand bin... | - |
| Orexin receptor type 2 | Ki | = | 0.3 | nM | 9.52 | Antagonist activity at human OX2R by radioligand displacement assay | 25577040 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 3.35 | nM | 8.47 | Radioligand Binding Assay: Compound potency can be assessed by a radioligand bin... | - |
| Orexin/Hypocretin receptor type 1 | Ki | = | 10.5 | nM | 7.98 | Antagonist activity at human OX1R by radioligand displacement assay | 25577040 |
| Orexin receptor type 2 | IC50 | = | 15.0 | nM | 7.82 | Radioligand Binding Assay: The inhibition constant (Ki) is determined using a ra... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 16.0 | nM | 7.8 | Radioligand Binding Assay: The inhibition constant (Ki) is determined using a ra... | - |
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