Compound Detail
CHEMBL3612471
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Basic Information
| ChEMBL ID | CHEMBL3612471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYKKFFKBQHHIOE-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
3.53
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.7
EC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 10.7 | 10.7 | 0.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Unchecked CHEMBL612545 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 7.54 | 7.04 | 29.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 0.02 | nM | 10.7 | Binding affinity to human MT2 receptor assessed as inhibition constant | 37866336 |
| Unchecked | Ki | = | 0.2 | nM | 9.7 | Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor transfected in CH... | 26334942 |
| Unchecked | EC50 | = | 0.3 | nM | 9.52 | Intrinsic activity at human MT2 receptor transfected in CHO cell membranes after... | 26334942 |
| Melatonin receptor type 1A | Ki | = | 29.0 | nM | 7.54 | Binding affinity to human MT1 receptor assessed as inhibition constant | 37866336 |
| Melatonin receptor type 1A | Ki | = | 291.0 | nM | 6.54 | Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CH... | 26334942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26334942 | 10.1021/acs.jmedchem.5b01066 | Melatonin receptor type 1A | 3 |
| 26334942 | 10.1021/acs.jmedchem.5b01066 | Unchecked | 3 |
| 37866336 | 10.1016/j.ejmech.2023.115888 | Unchecked | 1 |
| 37866336 | 10.1016/j.ejmech.2023.115888 | Melatonin receptor type 1A | 1 |
| 37866336 | 10.1016/j.ejmech.2023.115888 | Melatonin receptor type 1B | 1 |
Data from ChEMBL 36 via Core Engine