Compound Detail
CHEMBL4548591
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4548591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNRFVCHGXYUFGY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
341.2
MW (Da)
1.98
ALogP
3
HBA
3
HBD
74.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | Ki | 8.84 | 8.84 | 1.4 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 7.7 | 7.7 | 19.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | Ki | = | 1.445 | nM | 8.84 | Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in NIH3... | 31727472 |
| Melatonin receptor type 1B | Ki | = | 19.95 | nM | 7.7 | Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in NIH3... | 31727472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31727472 | 10.1016/j.ejmech.2019.111847 | Melatonin receptor type 1A | 1 |
| 31727472 | 10.1016/j.ejmech.2019.111847 | Melatonin receptor type 1B | 1 |
Data from ChEMBL 36 via Core Engine