Compound Detail
CHEMBL126417
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Basic Information
| ChEMBL ID | CHEMBL126417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJCAEUWXAUPHRP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
3.90
ALogP
2
HBA
2
HBD
54.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor CHEMBL2094268 | Ki | 8.28 | 8.28 | 5.3 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.28 | 8.28 | 5.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 1.9 | - | Coturnix |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor | Ki | = | 5.3 | nM | 8.28 | Inhibition of 2-[125I]iodomelatonin binding to melatonin receptor in quail brain... | 8258829 |
| Unchecked | Ki | = | 5.3 | nM | 8.28 | Displacement of 2-[1251]-iodomelatonin from whole quail brain membrane melatonin... | 31727472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8258829 | 10.1021/jm00077a010 | Melatonin receptor | 4 |
| 8258829 | 10.1021/jm00077a010 | Oryctolagus cuniculus | 1 |
| 9748358 | 10.1021/jm9810093 | Melatonin receptor | 1 |
| 31727472 | 10.1016/j.ejmech.2019.111847 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine