Compound Detail
CHEMBL111667
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Basic Information
| ChEMBL ID | CHEMBL111667 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLAXPUOYXLGNNM-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
219.3
MW (Da)
1.86
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.6
Ki 1 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
| Melatonin receptor type 1B CHEMBL4466 | Ki | 7.11 | 7.11 | 77.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | IC50 | = | 25.12 | nM | 7.6 | Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin... | 9804685 |
| Melatonin receptor type 1B | Ki | = | 77.0 | nM | 7.11 | Binding affinity measured against Chicken brain melatonin receptor by using 2-[1... | 9873728 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873728 | 10.1016/s0960-894x(98)00601-5 | Melatonin receptor type 1B | 1 |
| 9804685 | 10.1021/jm980026p | Melatonin receptor type 1A | 1 |
Data from ChEMBL 36 via Core Engine