Compound Detail
CHEMBL5555481
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Basic Information
| ChEMBL ID | CHEMBL5555481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYCJMVOQUGSQKK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
3.91
ALogP
3
HBA
2
HBD
55.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 11.0 | 11.0 | 0.0 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 0.01 | nM | 11.0 | Binding affinity to human MT2 receptor assessed as inhibition constant | 37866336 |
| Melatonin receptor type 1A | Ki | = | 19.0 | nM | 7.72 | Binding affinity to human MT1 receptor assessed as inhibition constant | 37866336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37866336 | 10.1016/j.ejmech.2023.115888 | Melatonin receptor type 1A | 1 |
| 37866336 | 10.1016/j.ejmech.2023.115888 | Melatonin receptor type 1B | 1 |
Data from ChEMBL 36 via Core Engine