Compound Detail
CHEMBL3580913
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Basic Information
| ChEMBL ID | CHEMBL3580913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMAGWXCHEKSNFJ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
2.46
ALogP
4
HBA
1
HBD
63.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.53
Ki 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | EC50 | 6.53 | 6.53 | 295.0 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | EC50 | 6.15 | 6.15 | 711.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 44.0 | nM | 7.36 | Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfect... | 26023814 |
| Melatonin receptor type 1A | Ki | = | 170.0 | nM | 6.77 | Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfect... | 26023814 |
| Melatonin receptor type 1B | EC50 | = | 295.0 | nM | 6.53 | Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes... | 26023814 |
| Melatonin receptor type 1A | EC50 | = | 711.0 | nM | 6.15 | Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes... | 26023814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26023814 | 10.1021/acs.jmedchem.5b00245 | Melatonin receptor type 1B | 3 |
| 26023814 | 10.1021/acs.jmedchem.5b00245 | Melatonin receptor type 1A | 3 |
| 26023814 | 10.1021/acs.jmedchem.5b00245 | No relevant target | 3 |
| 26023814 | 10.1021/acs.jmedchem.5b00245 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine