Compound Detail
CHEMBL329299
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Basic Information
| ChEMBL ID | CHEMBL329299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYGLZDVPQSWXNY-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
4.24
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.0
Ki 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 7.18 | 7.18 | 66.4 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | EC50 | 6.32 | 6.32 | 481.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 2.49 | nM | 8.6 | Binding affinity on human melatonin receptor type 1B stably transfected in human... | 12061881 |
| Melatonin receptor type 1B | EC50 | = | 10.0 | nM | 8.0 | Intrinsic activity at human Melatonin receptor type 1B evaluated on [35S]GTP-gam... | 12061881 |
| Melatonin receptor type 1A | Ki | = | 66.4 | nM | 7.18 | Binding affinity on human melatonin receptor type 1A stably transfected in human... | 12061881 |
| Melatonin receptor type 1A | EC50 | = | 481.0 | nM | 6.32 | 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 | 4 |
| 12061881 | 10.1021/jm0005252 | Melatonin receptor type 1B | 4 |
| 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 |
Data from ChEMBL 36 via Core Engine