Compound Detail
CHEMBL233729
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Basic Information
| ChEMBL ID | CHEMBL233729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVGPVUBYTUTCAE-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
325.2
MW (Da)
3.01
ALogP
2
HBA
2
HBD
54.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.27
EC50 1 meas. best 7.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 9.27 | 9.27 | 0.5 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Melatonin receptor type 1C CHEMBL5495 | EC50 | 7.94 | 7.94 | 11.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 0.537 | nM | 9.27 | Displacement of 2[125I]iodomelatonin from human recombinant MT2 receptor express... | 17459711 |
| Melatonin receptor type 1A | Ki | = | 4.169 | nM | 8.38 | Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor express... | 17459711 |
| Melatonin receptor type 1C | EC50 | = | 11.48 | nM | 7.94 | Effect on pigment aggregation in Xenopus laevis melanophores | 17459711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17459711 | 10.1016/j.bmc.2007.04.013 | Melatonin receptor type 1C | 1 |
| 17459711 | 10.1016/j.bmc.2007.04.013 | Melatonin receptor type 1A | 1 |
| 17459711 | 10.1016/j.bmc.2007.04.013 | Melatonin receptor | 1 |
| 17459711 | 10.1016/j.bmc.2007.04.013 | Melatonin receptor type 1B | 1 |
Data from ChEMBL 36 via Core Engine