Compound Detail
CHEMBL275529
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Basic Information
| ChEMBL ID | CHEMBL275529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUAFEPINEYDDKA-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
3.94
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.2
IC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 6.56 | 6.56 | 275.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 6.31 | nM | 8.2 | Binding affinity towards recombinant human melatonin receptor type 1B expressed ... | 10737738 |
| Melatonin receptor type 1A | Ki | = | 275.0 | nM | 6.56 | Binding affinity towards recombinant human melatonin receptor type 1A expressed ... | 10737738 |
| Unchecked | IC50 | = | 2400.0 | nM | 5.62 | Agonistic activity against melatonin of Xenopus melanophores | 10737738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737738 | 10.1021/jm980684+ | Unchecked | 2 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1A | 1 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1B | 1 |
| 10737738 | 10.1021/jm980684+ | Melatonin receptor type 1A | 1 |
| 10737738 | 10.1021/jm980684+ | Melatonin receptor type 1B | 1 |
| 10737738 | 10.1021/jm980684+ | Melatonin receptor | 1 |
Data from ChEMBL 36 via Core Engine