Compound Detail
CHEMBL379096
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Basic Information
| ChEMBL ID | CHEMBL379096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKXLRISGOPUHPP-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
3.22
ALogP
3
HBA
2
HBD
54.3
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 6.14
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | Ki | 6.14 | 6.14 | 724.0 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 5.76 | 5.76 | 1738.0 | 1 |
| Melanophore CHEMBL614313 | IC50 | 5.52 | 5.52 | 3031.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | Ki | = | 724.0 | nM | 6.14 | Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expres... | 16759094 |
| Melatonin receptor type 1B | Ki | = | 1738.0 | nM | 5.76 | Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expres... | 16759094 |
| Melanophore | IC50 | = | 3031.0 | nM | 5.52 | Antagonist activity in Xenopus laevis melanophore assessed as potency for pigmen... | 16759094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759094 | 10.1021/jm0512544 | Melanophore | 2 |
| 16759094 | 10.1021/jm0512544 | Melatonin receptor type 1A | 1 |
| 16759094 | 10.1021/jm0512544 | Melatonin receptor type 1B | 1 |
| 16759094 | 10.1021/jm0512544 | Melatonin receptor | 1 |
Data from ChEMBL 36 via Core Engine