Compound Detail
CHEMBL241503
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Basic Information
| ChEMBL ID | CHEMBL241503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHPCYESCSNRVRW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
4.35
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.8 | 7.8 | 15.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.7943 | nM | 9.1 | Displacement of [3H]5-HT from human cloned 5HT1D receptor expressed in CHO cells | 17129726 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 2.512 | nM | 8.6 | Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO... | 17129726 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 2.512 | nM | 8.6 | Displacement of [3H]5-HT from human cloned 5HT1B receptor expressed in CHO cells | 17129726 |
| Sodium-dependent serotonin transporter | Ki | = | 15.85 | nM | 7.8 | Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes | 17129726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17129726 | 10.1016/j.bmcl.2006.11.031 | 5-hydroxytryptamine receptor 1A | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | 5-hydroxytryptamine receptor 1B | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | 5-hydroxytryptamine receptor 1D | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | Sodium-dependent serotonin transporter | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | Rattus norvegicus | 1 |
| 17129726 | 10.1016/j.bmcl.2006.11.031 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine