Compound Detail
CHEMBL456727
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Basic Information
| ChEMBL ID | CHEMBL456727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYFWDOQGHVONSS-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
259.4
MW (Da)
3.24
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | IC50 | 9.06 | 9.06 | 0.9 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | IC50 | 9.02 | 9.02 | 1.0 | 1 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | IC50 | 7.75 | 7.745 | 18.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | IC50 | = | 0.875 | nM | 9.06 | Binding affinity to human MT1 receptor | 21377769 |
| Melatonin receptor type 1B | IC50 | = | 0.955 | nM | 9.02 | Binding affinity to human MT2 receptor | 21377769 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 18.0 | nM | 7.75 | Binding affinity to human low affinity melatonin (MT3) site of quinone reductase... | 21377769 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 18.2 | nM | 7.74 | Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expresse... | 18400335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21377769 | 10.1016/j.ejmech.2011.02.010 | Unchecked | 2 |
| 18400335 | 10.1016/j.ejmech.2008.02.012 | Ribosyldihydronicotinamide dehydrogenase [quinone] | 1 |
| 21377769 | 10.1016/j.ejmech.2011.02.010 | Melatonin receptor type 1A | 1 |
| 21377769 | 10.1016/j.ejmech.2011.02.010 | Melatonin receptor type 1B | 1 |
| 21377769 | 10.1016/j.ejmech.2011.02.010 | Ribosyldihydronicotinamide dehydrogenase [quinone] | 1 |
Data from ChEMBL 36 via Core Engine