Compound Detail
CHEMBL96778
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 | CHEMBL96778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAAPVWYAMTXQIO-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
4.27
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.77
EC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 6.54 | 6.54 | 288.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 17.0 | nM | 7.77 | Binding affinity on human melatonin receptor type 1B stably transfected in human... | 12061881 |
| Melatonin receptor type 1B | EC50 | = | 19.0 | nM | 7.72 | Intrinsic activity at human Melatonin receptor type 1B evaluated on [35S]GTP-gam... | 12061881 |
| Melatonin receptor type 1A | Ki | = | 288.0 | nM | 6.54 | Binding affinity on human melatonin receptor type 1A stably transfected in human... | 12061881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12061881 | 10.1021/jm0005252 | Melatonin receptor type 1A | 4 |
| 12061881 | 10.1021/jm0005252 | Melatonin receptor type 1B | 4 |
| 15177448 | 10.1016/j.bmcl.2004.04.073 | Melatonin receptor type 1A | 1 |
| 15177448 | 10.1016/j.bmcl.2004.04.073 | Melatonin receptor type 1B | 1 |
| 15177448 | 10.1016/j.bmcl.2004.04.073 | Melatonin receptor | 1 |
| 12061881 | 10.1021/jm0005252 | Melatonin receptor | 1 |
Data from ChEMBL 36 via Core Engine