Compound Detail
CHEMBL3759054
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Basic Information
| ChEMBL ID | CHEMBL3759054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSTWWJGKGVTVBX-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
3.87
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.09
Ki 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | EC50 | 8.09 | 8.09 | 8.1 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | EC50 | 8.06 | 8.06 | 8.8 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 6.8 | 6.8 | 158.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | EC50 | = | 8.1 | nM | 8.09 | Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1... | 26820449 |
| Melatonin receptor type 1B | EC50 | = | 8.8 | nM | 8.06 | Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1... | 26820449 |
| Melatonin receptor type 1B | Ki | = | 24.0 | nM | 7.62 | Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO c... | 26820449 |
| Melatonin receptor type 1A | Ki | = | 158.0 | nM | 6.8 | Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO c... | 26820449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26820449 | 10.1016/j.ejmech.2015.12.047 | Melatonin receptor type 1A | 3 |
| 26820449 | 10.1016/j.ejmech.2015.12.047 | Melatonin receptor type 1B | 3 |
| 26820449 | 10.1016/j.ejmech.2015.12.047 | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine