Compound Detail
CHEMBL94745
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Basic Information
| ChEMBL ID | CHEMBL94745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGESSWUOGJXGCX-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
3.11
ALogP
4
HBA
1
HBD
64.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 8.45 | 8.45 | 3.5 | 2 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 7.54 | 7.54 | 29.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 3.53 | nM | 8.45 | Binding affinity on human melatonin receptor type 1B stably transfected in human... | 12061881 |
| Melatonin receptor type 1B | Ki | = | 3.53 | nM | 8.45 | Displacement of 2-[125I]iodoMLT from human MT2 receptor stably expressed in HEK ... | 36150258 |
| Melatonin receptor type 1A | Ki | = | 29.0 | nM | 7.54 | Binding affinity on human melatonin receptor type 1A stably transfected in human... | 12061881 |
| Melatonin receptor type 1A | Ki | = | 29.0 | nM | 7.54 | Displacement of 2-[125I]iodoMLT from human MT1 receptor stably expressed in HEK ... | 36150258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12061881 | 10.1021/jm0005252 | Melatonin receptor type 1A | 1 |
| 12061881 | 10.1021/jm0005252 | Melatonin receptor type 1B | 1 |
| 12061881 | 10.1021/jm0005252 | Melatonin receptor | 1 |
| 36150258 | 10.1016/j.ejmech.2022.114762 | Melatonin receptor type 1A | 1 |
| 36150258 | 10.1016/j.ejmech.2022.114762 | Melatonin receptor type 1B | 1 |
Data from ChEMBL 36 via Core Engine