Compound Detail
CHEMBL3648366
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Basic Information
| ChEMBL ID | CHEMBL3648366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHYLEDFZPNVEME-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
284.4
MW (Da)
3.26
ALogP
3
HBA
1
HBD
55.1
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.18
Ki 2 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 9.41 | 9.41 | 0.4 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | IC50 | 9.18 | 9.18 | 0.7 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 0.15 | nM | 9.82 | Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell memb... | 33682410 |
| Melatonin receptor type 1A | Ki | = | 0.39 | nM | 9.41 | Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell memb... | 33682410 |
| Melatonin receptor type 1A | IC50 | = | 0.66 | nM | 9.18 | Binding Assay: Binding assay using melatonin receptors 1 or 2. | - |
| Melatonin receptor type 1B | IC50 | = | 0.75 | nM | 9.12 | Binding Assay: Binding assay using melatonin receptors 1 or 2. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33682410 | 10.1021/acs.jmedchem.0c01836 | Melatonin receptor type 1A | 1 |
| 33682410 | 10.1021/acs.jmedchem.0c01836 | Melatonin receptor type 1B | 1 |
Data from ChEMBL 36 via Core Engine