Compound Detail
CHEMBL30831
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Basic Information
| ChEMBL ID | CHEMBL30831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXVCDEJYEPFURE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
510.7
MW (Da)
4.95
ALogP
6
HBA
0
HBD
31.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.71 | nM | 8.77 | Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1D recep... | 9871775 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 2.1 | nM | 8.68 | Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1B recep... | 9871775 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 14.0 | nM | 7.85 | Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1A recep... | 9871775 |
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 |
Data from ChEMBL 36 via Core Engine