Compound Detail
CHEMBL111558
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Basic Information
| ChEMBL ID | CHEMBL111558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVCJRSXAPLOQKL-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
3.01
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Ki 1 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL4466 | Ki | 9.27 | 9.27 | 0.5 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Melatonin receptor CHEMBL2094268 | IC50 | 7.0 | 7.0 | 98.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 0.54 | nM | 9.27 | Binding affinity measured against Chicken brain melatonin receptor by using 2-[1... | 9873728 |
| Melatonin receptor | IC50 | = | 98.9 | nM | 7.0 | Monophasic inhibitory concentration against melatonin receptor was measured on o... | 7932550 |
| Melatonin receptor type 1A | IC50 | = | 100.0 | nM | 7.0 | Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin... | 9804685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932550 | 10.1021/jm00046a006 | Melatonin receptor | 3 |
| 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