Compound Detail
CHEMBL104997
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Basic Information
| ChEMBL ID | CHEMBL104997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLJRIYOYYNNATE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
2.84
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor CHEMBL2095154 | Ki | 6.78 | 6.725 | 168.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor | Ki | = | 168.0 | nM | 6.78 | In vitro binding affinity against melatonin receptor using 2-[125I]iodomelatonin... | 8759629 |
| Melatonin receptor | Ki | = | 213.8 | nM | 6.67 | Binding affinity against chicken brain melatonin receptors using 2-[125I]iodomel... | 9057860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9748358 | 10.1021/jm9810093 | Melatonin receptor | 1 |
| 8759629 | 10.1021/jm960219h | Melatonin receptor | 1 |
| 9057860 | 10.1021/jm960680+ | Melatonin receptor | 1 |
Data from ChEMBL 36 via Core Engine