Compound Detail
CHEMBL3401493
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Basic Information
| ChEMBL ID | CHEMBL3401493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZBUJMUPYXVJGM-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
4.47
ALogP
7
HBA
0
HBD
50.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.99 | 8.755 | 1.0 | 2 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 8.99 | 8.755 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.03 | nM | 8.99 | Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells af... | 25759032 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 1.03 | nM | 8.99 | Binding affinity to human 5-HT7 receptor extracted from HEK293 cell membrane ass... | 38552597 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 2.99 | nM | 8.52 | Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cell... | 25759032 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 2.99 | nM | 8.52 | Binding affinity to human 5-HT1A receptor extracted from HEK293 cell membrane as... | 38552597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25759032 | 10.1016/j.bmcl.2015.02.042 | 5-hydroxytryptamine receptor 1A | 1 |
| 25759032 | 10.1016/j.bmcl.2015.02.042 | 5-hydroxytryptamine receptor 7 | 1 |
| 25759032 | 10.1016/j.bmcl.2015.02.042 | 5-hydroxytryptamine receptor 1B | 1 |
| 38552597 | 10.1016/j.bmc.2024.117698 | 5-hydroxytryptamine receptor 1A | 1 |
| 38552597 | 10.1016/j.bmc.2024.117698 | 5-hydroxytryptamine receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine