Compound Detail
CHEMBL33869
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Basic Information
| ChEMBL ID | CHEMBL33869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHWIVZQVAFEKPP-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
3.32
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.87
IC50 1 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 6.87 | 6.87 | 134.9 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 6.74 | 6.74 | 182.0 | 1 |
| Melatonin receptor CHEMBL2094268 | Ki | 6.42 | 6.42 | 380.0 | 1 |
| Melatonin receptor CHEMBL2094268 | IC50 | 5.83 | 5.83 | 1470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 134.9 | nM | 6.87 | Binding Affinity (pKi) towards human Melatonin receptor type 1B | 12672242 |
| Melatonin receptor type 1A | Ki | = | 181.97 | nM | 6.74 | Binding Affinity (pKi) towards human Melatonin receptor type 1A | 12672242 |
| Melatonin receptor | Ki | = | 380.0 | nM | 6.42 | Binding affinity for Melatonin receptor using 2-[125I]iodomelatonin as radioliga... | 9748358 |
| Melatonin receptor | IC50 | = | 1470.0 | nM | 5.83 | inhibitory concentration against Melatonin receptor | 9748358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9748358 | 10.1021/jm9810093 | Melatonin receptor | 3 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1A | 2 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1B | 2 |
| 9748358 | 10.1021/jm9810093 | Melatonin receptor type 1C | 1 |
Data from ChEMBL 36 via Core Engine