Compound Detail
CHEMBL497979
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Basic Information
| ChEMBL ID | CHEMBL497979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTUZKIUJWYPNFV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
3.38
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.6 | 9.6 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.5 | 9.5 | 0.3 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 6.9 | 6.9 | 125.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.2512 | nM | 9.6 | Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells | 18799312 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.3162 | nM | 9.5 | Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells | 18799312 |
| Sodium-dependent serotonin transporter | Ki | = | 3.981 | nM | 8.4 | Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells | 18799312 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 125.89 | nM | 6.9 | Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells | 18799312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18799312 | 10.1016/j.bmcl.2008.08.084 | 5-hydroxytryptamine receptor 1D | 2 |
| 18799312 | 10.1016/j.bmcl.2008.08.084 | 5-hydroxytryptamine receptor 1B | 2 |
| 18799312 | 10.1016/j.bmcl.2008.08.084 | 5-hydroxytryptamine receptor 1A | 2 |
| 18799312 | 10.1016/j.bmcl.2008.08.084 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine