Compound Detail
CHEMBL100104
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Basic Information
| ChEMBL ID | CHEMBL100104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAWFDXYDMQQZPT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
3.71
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 8.78 | 8.78 | 1.7 | 1 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 7.2 | 7.2 | 63.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 1.66 | nM | 8.78 | Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 r... | 11520198 |
| Melatonin receptor type 1A | Ki | = | 63.1 | nM | 7.2 | Binding affinity was measured against cloned human Melatonin receptor type 1A su... | 9733487 |
| Melatonin receptor type 1A | Ki | = | 63.1 | nM | 7.2 | Binding affinity towards melatonin receptor type 1A stably expressed in NIH3T3 r... | 11520198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9733487 | 10.1021/jm970721h | Melatonin receptor type 1A | 7 |
| 11520198 | 10.1021/jm001125h | Melatonin receptor type 1A | 2 |
| 11520198 | 10.1021/jm001125h | Melatonin receptor type 1B | 2 |
| 11520198 | 10.1021/jm001125h | Melatonin receptor | 1 |
Data from ChEMBL 36 via Core Engine