Compound Detail
CHEMBL52559
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Basic Information
| ChEMBL ID | CHEMBL52559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SROIYDKZUFKGRY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
403.2
MW (Da)
2.37
ALogP
4
HBA
2
HBD
97.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.74
IC50 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 7.72 | 7.72 | 19.2 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 7.62 | 7.62 | 23.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] | Ki | = | 0.18 | nM | 9.74 | Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syr... | 11960497 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 0.1995 | nM | 9.7 | Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expresse... | 18400335 |
| Melatonin receptor type 1A | Ki | = | 19.2 | nM | 7.72 | Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A ... | 11960497 |
| Melatonin receptor type 1B | Ki | = | 23.7 | nM | 7.62 | Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B ... | 11960497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11960497 | 10.1021/jm011053+ | Unchecked | 2 |
| 11960497 | 10.1021/jm011053+ | Ribosyldihydronicotinamide dehydrogenase [quinone] | 1 |
| 11960497 | 10.1021/jm011053+ | Melatonin receptor type 1A | 1 |
| 11960497 | 10.1021/jm011053+ | Melatonin receptor type 1B | 1 |
| 18400335 | 10.1016/j.ejmech.2008.02.012 | Ribosyldihydronicotinamide dehydrogenase [quinone] | 1 |
Data from ChEMBL 36 via Core Engine