Compound Detail
CHEMBL113692
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Basic Information
| ChEMBL ID | CHEMBL113692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GILSIDYMWWAJGM-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
233.3
MW (Da)
1.18
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.5
Ki 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | IC50 | 5.5 | 5.5 | 3162.3 | 1 |
| Melatonin receptor CHEMBL2094268 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
| Melatonin receptor CHEMBL2094268 | IC50 | 5.28 | 5.28 | 5260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | IC50 | = | 3162.28 | nM | 5.5 | Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin... | 9804685 |
| Melatonin receptor | Ki | = | 5000.0 | nM | 5.3 | Affinity against melatonin receptor was determined | 7932550 |
| Melatonin receptor | IC50 | = | 5260.0 | nM | 5.28 | Monophasic inhibitory concentration against melatonin receptor was measured on o... | 7932550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932550 | 10.1021/jm00046a006 | Melatonin receptor | 5 |
| 33626870 | 10.1021/acs.jmedchem.0c00627 | Melatonin receptor type 1A | 3 |
| 33626870 | 10.1021/acs.jmedchem.0c00627 | Melatonin receptor type 1B | 3 |
| 9804685 | 10.1021/jm980026p | Melatonin receptor type 1A | 1 |
Data from ChEMBL 36 via Core Engine