Compound Detail
CHEMBL130898
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Basic Information
| ChEMBL ID | CHEMBL130898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPPMXJDAIUMTQR-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
3.41
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.92
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.7
EC50 1 meas. best 8.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1A CHEMBL1945 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Melatonin receptor type 1B CHEMBL1946 | Ki | 9.26 | 9.26 | 0.6 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.58 | 8.58 | 2.6 | 1 |
| Melatonin receptor CHEMBL2095154 | Ki | 8.44 | 8.44 | 3.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1A | Ki | = | 0.2 | nM | 9.7 | Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells... | 11063602 |
| Melatonin receptor type 1B | Ki | = | 0.55 | nM | 9.26 | Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[1... | 11063602 |
| Unchecked | EC50 | = | 2.65 | nM | 8.58 | Melanophore aggregation of the dermal melanocytes of Xenopus laevis tadpoles | 11063602 |
| Melatonin receptor | Ki | = | 3.6 | nM | 8.44 | Binding affinity is evaluated for chicken brain melatonin receptor using 2-[125I... | 11063602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11063602 | 10.1021/jm000922c | Unchecked | 2 |
| 11063602 | 10.1021/jm000922c | Melatonin receptor | 1 |
| 11063602 | 10.1021/jm000922c | Melatonin receptor type 1A | 1 |
| 11063602 | 10.1021/jm000922c | Melatonin receptor type 1B | 1 |
Data from ChEMBL 36 via Core Engine