Compound Detail
CHEMBL61418
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Basic Information
| ChEMBL ID | CHEMBL61418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXAVOXIFTCTBHZ-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
244.3
MW (Da)
1.78
ALogP
2
HBA
2
HBD
54.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Ki 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor CHEMBL2094268 | Ki | 6.48 | 6.48 | 330.0 | 1 |
| Melatonin receptor CHEMBL2094268 | IC50 | 5.92 | 5.4933 | 1200.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor | Ki | = | 330.0 | nM | 6.48 | Binding affinity against melatonin receptor in the quail optica tecta using 2-[1... | 9207940 |
| Melatonin receptor | IC50 | = | 1200.0 | nM | 5.92 | Inhibitory activity against melatonin receptor in the quail optica tecta using 2... | 9207940 |
| Melatonin receptor | IC50 | = | 3110.0 | nM | 5.51 | Inhibitory activity against melatonin receptor of quail optica tecta with 200 pM... | 9207940 |
| Melatonin receptor | IC50 | = | 8970.0 | nM | 5.05 | Inhibitory activity against melatonin receptor of quail optica tecta with 200 pM... | 9207940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9207940 | 10.1021/jm960651z | Melatonin receptor | 7 |
| 9207940 | 10.1021/jm960651z | Unchecked | 4 |
| 9748358 | 10.1021/jm9810093 | Melatonin receptor | 1 |
Data from ChEMBL 36 via Core Engine