Compound Detail
CHEMBL80736
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Basic Information
| ChEMBL ID | CHEMBL80736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQZXGHPRTWUNPJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
3.32
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | Ki | 9.41 | 9.41 | 0.4 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 8.92 | 8.92 | 1.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | Ki | = | 0.39 | nM | 9.41 | Displacement of 2-[125I]iodomelatonin from human Melatonin receptor type 1A expr... | - |
| Melatonin receptor type 1B | Ki | = | 1.2 | nM | 8.92 | Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00444-7 | Melatonin receptor type 1A | 1 |
| - | 10.1016/S0960-894X(97)00444-7 | Melatonin receptor type 1B | 1 |
Data from ChEMBL 36 via Core Engine