Compound Detail
CHEMBL2113061
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Basic Information
| ChEMBL ID | CHEMBL2113061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXHMDZXULHHUPQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
4.22
ALogP
4
HBA
1
HBD
44.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 3.162 | nM | 8.5 | Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... | 15887956 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 158.49 | nM | 6.8 | Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in... | 15887956 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1000.0 | nM | 6.0 | Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expres... | 15887956 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15887956 | 10.1021/jm049039v | 5-hydroxytryptamine receptor 1A | 1 |
| 15887956 | 10.1021/jm049039v | 5-hydroxytryptamine receptor 1B | 1 |
| 15887956 | 10.1021/jm049039v | 5-hydroxytryptamine receptor 1D | 1 |
| 15887956 | 10.1021/jm049039v | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
Data from ChEMBL 36 via Core Engine