Compound Detail
CHEMBL453138
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Basic Information
| ChEMBL ID | CHEMBL453138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJZBNOXVCJWRGJ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
319.4
MW (Da)
4.19
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.43
EC50 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 9.43 | 9.43 | 0.4 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | EC50 | 8.62 | 8.62 | 2.4 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 7.28 | 7.28 | 53.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 0.37 | nM | 9.43 | Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO c... | 18778943 |
| Melatonin receptor type 1B | EC50 | = | 2.4 | nM | 8.62 | Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgammaS ... | 18778943 |
| Melatonin receptor type 1A | Ki | = | 53.0 | nM | 7.28 | Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK29... | 18778943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18778943 | 10.1016/j.bmc.2008.08.052 | Melatonin receptor type 1B | 5 |
| 18778943 | 10.1016/j.bmc.2008.08.052 | Melatonin receptor type 1A | 1 |
| 18778943 | 10.1016/j.bmc.2008.08.052 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine