Compound Detail
CHEMBL31217
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Basic Information
| ChEMBL ID | CHEMBL31217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCEYDGKRXQRJOJ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
4.03
ALogP
5
HBA
2
HBD
66.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.4 | 9.4 | 0.4 | 2 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 9.12 | 9.12 | 0.8 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.02 | 9.02 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.4 | nM | 9.4 | Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1D recep... | 9871775 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.4 | nM | 9.4 | Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor express... | 18507369 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 0.76 | nM | 9.12 | Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1B recep... | 9871775 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 0.76 | nM | 9.12 | Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor express... | 18507369 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.96 | nM | 9.02 | Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1A recep... | 9871775 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.96 | nM | 9.02 | Binding affinity to 5HT1A receptor | 18507369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871775 | 10.1016/s0960-894x(98)00222-4 | 5-hydroxytryptamine receptor 1B | 2 |
| 9871775 | 10.1016/s0960-894x(98)00222-4 | 5-hydroxytryptamine receptor 1D | 1 |
| 9871775 | 10.1016/s0960-894x(98)00222-4 | 5-hydroxytryptamine receptor 1A | 1 |
| 18507369 | 10.1021/jm7011722 | 5-hydroxytryptamine receptor 1D | 1 |
| 18507369 | 10.1021/jm7011722 | 5-hydroxytryptamine receptor 1A | 1 |
| 18507369 | 10.1021/jm7011722 | 5-hydroxytryptamine receptor 1B | 1 |
Data from ChEMBL 36 via Core Engine