Compound Detail
CHEMBL4860729
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Basic Information
| ChEMBL ID | CHEMBL4860729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIOYUWITBFJOES-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
317.4
MW (Da)
2.36
ALogP
5
HBA
1
HBD
65.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.6
Ki 2 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | EC50 | 8.6 | 8.6 | 2.5 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | EC50 | 8.45 | 8.45 | 3.6 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | EC50 | = | 2.49 | nM | 8.6 | Agonist activity at human MT2 receptor expressed in CHO cells assessed as increa... | 33626870 |
| Melatonin receptor type 1A | EC50 | = | 3.58 | nM | 8.45 | Agonist activity at human MT1 receptor expressed in CHO cells assessed as increa... | 33626870 |
| Melatonin receptor type 1A | Ki | = | 3.6 | nM | 8.44 | Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO ... | 33626870 |
| Melatonin receptor type 1B | Ki | = | 23.0 | nM | 7.64 | Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO ... | 33626870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33626870 | 10.1021/acs.jmedchem.0c00627 | Melatonin receptor type 1A | 3 |
| 33626870 | 10.1021/acs.jmedchem.0c00627 | Melatonin receptor type 1B | 3 |
Data from ChEMBL 36 via Core Engine