Compound Detail
CHEMBL126809
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Basic Information
| ChEMBL ID | CHEMBL126809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZPLTTWZQPLXMQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
1.22
ALogP
3
HBA
3
HBD
74.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.77
IC50 1 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 7.12 | 7.12 | 75.9 | 1 |
| Melatonin receptor CHEMBL2094268 | Ki | 6.54 | 6.54 | 289.0 | 1 |
| Melatonin receptor CHEMBL2094268 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | Ki | = | 16.98 | nM | 7.77 | Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in NIH3... | 31727472 |
| Melatonin receptor type 1B | Ki | = | 75.86 | nM | 7.12 | Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in NIH3... | 31727472 |
| Melatonin receptor | Ki | = | 289.0 | nM | 6.54 | Binding affinity for Melatonin receptor using 2-[125I]iodomelatonin as radioliga... | 9748358 |
| Melatonin receptor | IC50 | = | 1020.0 | nM | 5.99 | inhibitory concentration against Melatonin receptor | 9748358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9748358 | 10.1021/jm9810093 | Melatonin receptor | 3 |
| 9748358 | 10.1021/jm9810093 | Melatonin receptor type 1C | 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