Compound Detail
CHEMBL287560
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Basic Information
| ChEMBL ID | CHEMBL287560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZKUZJRTQSAJNG-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
3.79
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 11.0
EC50 2 meas. best 10.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | Ki | 11.0 | 11.0 | 0.0 | 2 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 10.7 | 10.7 | 0.0 | 2 |
| Melatonin receptor type 1B CHEMBL1946 | EC50 | 10.02 | 10.02 | 0.1 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | EC50 | 9.77 | 9.77 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | Ki | = | 0.01 | nM | 11.0 | Binding affinity on human melatonin receptor type 1A stably transfected in human... | 12061881 |
| Melatonin receptor type 1A | Ki | = | 0.01 | nM | 11.0 | Displacement of 2-[125I]Iodomelatonin from human MT1 melatonin receptor expresse... | 26390077 |
| Melatonin receptor type 1B | Ki | = | 0.02 | nM | 10.7 | Binding affinity on human melatonin receptor type 1B stably transfected in human... | 12061881 |
| Melatonin receptor type 1B | Ki | = | 0.02 | nM | 10.7 | Displacement of 2-[125I]Iodomelatonin from human MT2 melatonin receptor expresse... | 26390077 |
| Melatonin receptor type 1B | EC50 | = | 0.096 | nM | 10.02 | Intrinsic activity at human Melatonin receptor type 1B evaluated on [35S]GTP-gam... | 12061881 |
| Melatonin receptor type 1A | EC50 | = | 0.17 | nM | 9.77 | Intrinsic activity evaluated on [35S]GTP -gamma-S binding in Chinese hamster ova... | 12061881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12061881 | 10.1021/jm0005252 | Melatonin receptor type 1A | 3 |
| 12061881 | 10.1021/jm0005252 | Melatonin receptor type 1B | 3 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1A | 2 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1B | 2 |
| 15177448 | 10.1016/j.bmcl.2004.04.073 | Melatonin receptor type 1A | 1 |
| 15177448 | 10.1016/j.bmcl.2004.04.073 | Melatonin receptor type 1B | 1 |
| 15177448 | 10.1016/j.bmcl.2004.04.073 | Melatonin receptor | 1 |
| 12061881 | 10.1021/jm0005252 | Melatonin receptor | 1 |
| 26390077 | 10.1021/acs.jmedchem.5b00982 | Melatonin receptor type 1B | 1 |
| 26390077 | 10.1021/acs.jmedchem.5b00982 | Melatonin receptor type 1A | 1 |
Data from ChEMBL 36 via Core Engine