Compound Detail
CHEMBL291857
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Basic Information
| ChEMBL ID | CHEMBL291857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUFMDDIORSWOHT-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
287.4
MW (Da)
2.93
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor CHEMBL2095154 | Ki | 10.15 | 10.145 | 0.1 | 2 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 10.0 | 10.0 | 0.1 | 2 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 9.42 | 9.42 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor | Ki | = | 0.07 | nM | 10.15 | Competitive binding by the displacement of 2-[125I]- Iodomelatonin binding from ... | 7783136 |
| Melatonin receptor | Ki | = | 0.07244 | nM | 10.14 | Binding affinity against chicken brain melatonin receptors using 2-[125I]iodomel... | 9057860 |
| Melatonin receptor type 1A | Ki | = | 0.099 | nM | 10.0 | Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1A ... | 9435890 |
| Melatonin receptor type 1A | Ki | = | 0.099 | nM | 10.0 | Displacement of 2-[125I]iodomelatonin from human Melatonin receptor type 1A expr... | - |
| Melatonin receptor type 1B | Ki | = | 0.38 | nM | 9.42 | Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1B ... | 9435890 |
| Melatonin receptor type 1B | Ki | = | 0.38 | nM | 9.42 | Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9435890 | 10.1021/jm970437q | Melatonin receptor type 1A | 1 |
| 9435890 | 10.1021/jm970437q | Melatonin receptor type 1B | 1 |
| 7783136 | 10.1021/jm00012a004 | Melatonin receptor | 1 |
| 9748358 | 10.1021/jm9810093 | Melatonin receptor | 1 |
| - | 10.1016/S0960-894X(97)00444-7 | Melatonin receptor type 1A | 1 |
| - | 10.1016/S0960-894X(97)00444-7 | Melatonin receptor type 1B | 1 |
| 9057860 | 10.1021/jm960680+ | Melatonin receptor | 1 |
Data from ChEMBL 36 via Core Engine