Compound Detail
CHEMBL3648358
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Basic Information
| ChEMBL ID | CHEMBL3648358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JROBZLKCLLSHNV-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
272.4
MW (Da)
3.08
ALogP
3
HBA
1
HBD
55.1
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.89
Ki 2 meas. best 10.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | Ki | 10.17 | 10.17 | 0.1 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 10.06 | 10.06 | 0.1 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 29.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 96.0 | mL.min-1.g-1 | Rattus norvegicus |
| F | 6.8 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | Ki | = | 0.067 | nM | 10.17 | Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell memb... | 33682410 |
| Melatonin receptor type 1B | Ki | = | 0.088 | nM | 10.06 | Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell memb... | 33682410 |
| Melatonin receptor type 1A | IC50 | = | 0.13 | nM | 9.89 | Binding Assay: Binding assay using melatonin receptors 1 or 2. | - |
| Melatonin receptor type 1B | IC50 | = | 0.28 | nM | 9.55 | Binding Assay: Binding assay using melatonin receptors 1 or 2. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33682410 | 10.1021/acs.jmedchem.0c01836 | ADMET | 3 |
| 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