Compound Detail
CHEMBL127421
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Basic Information
| ChEMBL ID | CHEMBL127421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMYMRCXOJJZYKE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
248.3
MW (Da)
1.56
ALogP
3
HBA
3
HBD
74.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 7.4 | 7.4 | 40.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 5.5 | nM | 8.26 | Binding affinity to MT2 receptor (unknown origin) assessed as inhibition constan... | 31727472 |
| Melatonin receptor type 1A | Ki | = | 40.2 | nM | 7.4 | Binding affinity to MT1 receptor (unknown origin) assessed as inhibition constan... | 31727472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9748358 | 10.1021/jm9810093 | Melatonin receptor | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| 10836148 | 10.1146/annurev.pharmtox.40.1.581 | UDP-glucuronosyltransferase 1A10 | 1 |
| 10836148 | 10.1146/annurev.pharmtox.40.1.581 | UDP-glucuronosyltransferase 1A7 | 1 |
| 10836148 | 10.1146/annurev.pharmtox.40.1.581 | UDP-glucuronosyltransferase 2B7 | 1 |
| 31727472 | 10.1016/j.ejmech.2019.111847 | Melatonin receptor type 1A | 1 |
| 31727472 | 10.1016/j.ejmech.2019.111847 | Melatonin receptor type 1B | 1 |
Data from ChEMBL 36 via Core Engine