Compound Detail
CHEMBL53015
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Basic Information
| ChEMBL ID | CHEMBL53015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDJCYVYVTWEIPD-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
219.3
MW (Da)
1.69
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.34
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor CHEMBL2094268 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Melatonin receptor CHEMBL2095154 | Ki | 7.34 | 6.968 | 46.0 | 5 |
| Melatonin receptor type 1B CHEMBL4466 | Ki | 6.79 | 6.79 | 161.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor | IC50 | = | 1.4 | nM | 8.85 | Inhibition of 2-[125I]iodomelatonin stimulated calcium dependent dopamine releas... | 8411005 |
| Melatonin receptor | Ki | = | 46.0 | nM | 7.34 | Binding affinity towards melatonin receptor in chicken brain. | 8627603 |
| Melatonin receptor | Ki | = | 46.3 | nM | 7.33 | Binding affinity to compete for 2-[125I]iodomelatonin binding to chicken retinal... | 8411005 |
| Melatonin receptor type 1B | Ki | = | 161.0 | nM | 6.79 | Binding affinity measured against Chicken brain melatonin receptor by using 2-[1... | 9873728 |
| Melatonin receptor | Ki | = | 161.0 | nM | 6.79 | In vitro binding affinity against melatonin receptor using 2-[125I]iodomelatonin... | 8759629 |
| Melatonin receptor | Ki | = | 206.0 | nM | 6.69 | Competitive binding by the displacement of 2-[125I]- Iodomelatonin binding from ... | 7783136 |
| Melatonin receptor | Ki | = | 204.17 | nM | 6.69 | Binding affinity against chicken brain melatonin receptors using 2-[125I]iodomel... | 9057860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8411005 | 10.1021/jm00072a008 | Melatonin receptor | 4 |
| 7783136 | 10.1021/jm00012a004 | Melatonin receptor | 1 |
| 9873728 | 10.1016/s0960-894x(98)00601-5 | Melatonin receptor type 1B | 1 |
| 9748358 | 10.1021/jm9810093 | Melatonin receptor | 1 |
| 8759629 | 10.1021/jm960219h | Melatonin receptor | 1 |
| 9057860 | 10.1021/jm960680+ | Melatonin receptor | 1 |
| 8627603 | 10.1021/jm9508189 | Melatonin receptor | 1 |
Data from ChEMBL 36 via Core Engine