Compound Detail
CHEMBL274842
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 | CHEMBL274842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJUIMSHUKZPSNN-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
3.55
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.22
EC50 1 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 10.22 | 9.755 | 0.1 | 2 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 8.74 | 8.44 | 1.8 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.9 | 7.9 | 12.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 0.06 | nM | 10.22 | Binding affinity to human MT2 receptor assessed as inhibition constant | 37866336 |
| Melatonin receptor type 1B | Ki | = | 0.51 | nM | 9.29 | Binding affinity towards recombinant human melatonin receptor type 1B expressed ... | 10737738 |
| Melatonin receptor type 1A | Ki | = | 1.82 | nM | 8.74 | Binding affinity to human MT1 receptor assessed as inhibition constant | 37866336 |
| Melatonin receptor type 1A | Ki | = | 7.24 | nM | 8.14 | Binding affinity towards recombinant human melatonin receptor type 1A expressed ... | 10737738 |
| Unchecked | EC50 | = | 12.6 | nM | 7.9 | Effective concentration for its agonist activity against melatonin of Xenopus me... | 10737738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737738 | 10.1021/jm980684+ | Unchecked | 2 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1A | 1 |
| 12672242 | 10.1021/jm020982d | Melatonin receptor type 1B | 1 |
| 10737738 | 10.1021/jm980684+ | Melatonin receptor type 1A | 1 |
| 10737738 | 10.1021/jm980684+ | Melatonin receptor type 1B | 1 |
| 10737738 | 10.1021/jm980684+ | Melatonin receptor | 1 |
| 37866336 | 10.1016/j.ejmech.2023.115888 | Unchecked | 1 |
| 37866336 | 10.1016/j.ejmech.2023.115888 | Melatonin receptor type 1A | 1 |
| 37866336 | 10.1016/j.ejmech.2023.115888 | Melatonin receptor type 1B | 1 |
Data from ChEMBL 36 via Core Engine