Compound Detail
CHEMBL443060
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL443060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVTUNYRYCDBVQH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
3.62
ALogP
6
HBA
0
HBD
58.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.7 | 6.7 | 199.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 23.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 34.0 | % | Rattus norvegicus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.259 | nM | 8.9 | Displacement of [3H]5-HT from human recombinant 5HT1D receptor expressed in CHO ... | 17629698 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 1.585 | nM | 8.8 | Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO ... | 17629698 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 2.512 | nM | 8.6 | Displacement of [3H]WAY 100635 from human recombinant 5HT1A receptor expressed i... | 17629698 |
| Sodium-dependent serotonin transporter | Ki | = | 199.53 | nM | 6.7 | Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes | 17629698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Rattus norvegicus | 3 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | 5-hydroxytryptamine receptor 1A | 2 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | 5-hydroxytryptamine receptor 1B | 2 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | 5-hydroxytryptamine receptor 1D | 2 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Sodium-dependent serotonin transporter | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Nucleic Acid | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Cytochrome P450 1A2 | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Cytochrome P450 2C9 | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Cytochrome P450 2C19 | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Cytochrome P450 2D6 | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine