Compound Detail
CHEMBL4084612
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Basic Information
| ChEMBL ID | CHEMBL4084612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFXGKPVZFUDUFH-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
259.3
MW (Da)
1.71
ALogP
3
HBA
2
HBD
63.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.05
Ki 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | EC50 | 10.05 | 10.05 | 0.1 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | EC50 | = | 0.09 | nM | 10.05 | Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1... | 28131094 |
| Melatonin receptor type 1B | Ki | = | 0.09 | nM | 10.05 | Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK o... | 28131094 |
| Melatonin receptor type 1A | Ki | = | 0.6 | nM | 9.22 | Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK o... | 28131094 |
| Melatonin receptor type 1A | EC50 | = | 19.0 | nM | 7.72 | Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1... | 28131094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28131094 | 10.1016/j.ejmech.2016.12.013 | Melatonin receptor type 1A | 3 |
| 28131094 | 10.1016/j.ejmech.2016.12.013 | Melatonin receptor type 1B | 3 |
Data from ChEMBL 36 via Core Engine