Compound Detail
CHEMBL129813
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Basic Information
| ChEMBL ID | CHEMBL129813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKDTULNFGWCQJA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
3.09
ALogP
7
HBA
0
HBD
57.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.37
EC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 9.37 | 9.37 | 0.4 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.85 | 7.85 | 14.1 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | EC50 | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | Ki | = | 0.43 | nM | 9.37 | Receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor in Co... | 9397179 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.45 | nM | 9.35 | Receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor in Co... | 9397179 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 14.1 | nM | 7.85 | Receptor binding affinity for cloned human 5-hydroxytryptamine 1A receptor in He... | 9397179 |
| 5-hydroxytryptamine receptor 1B | EC50 | = | 25.0 | nM | 7.6 | Agonist activity at 5-hydroxytryptamine 1B receptor by measuring the inhibition ... | 9397179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9397179 | 10.1021/jm9703552 | 5-hydroxytryptamine receptor 1B | 4 |
| 9397179 | 10.1021/jm9703552 | 5-hydroxytryptamine receptor 1A | 1 |
| 9397179 | 10.1021/jm9703552 | 5-hydroxytryptamine receptor 1D | 1 |
Data from ChEMBL 36 via Core Engine