Compound Detail
CHEMBL99778
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Basic Information
| ChEMBL ID | CHEMBL99778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLJIYXYXXSWFOJ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
281.4
MW (Da)
2.98
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.66
Ki 1 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor CHEMBL2094268 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Melatonin receptor CHEMBL2095154 | Ki | 4.64 | 4.64 | 23100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor | IC50 | = | 22.0 | nM | 7.66 | Inhibition of 2-[125I]iodomelatonin stimulated calcium dependent dopamine releas... | 8411005 |
| Melatonin receptor | Ki | = | 23100.0 | nM | 4.64 | Binding affinity to compete for 2-[125I]iodomelatonin binding to chicken retinal... | 8411005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8411005 | 10.1021/jm00072a008 | Melatonin receptor | 4 |
Data from ChEMBL 36 via Core Engine