Compound Detail
CHEMBL4218720
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Basic Information
| ChEMBL ID | CHEMBL4218720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCTKTFKNHOBZCQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.4
MW (Da)
4.66
ALogP
6
HBA
0
HBD
63.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.4
Ki 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | EC50 | 7.4 | 7.15 | 39.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.5 | nM | 9.3 | Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 ce... | 29269256 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 7.0 | nM | 8.15 | Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 c... | 29269256 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 39.81 | nM | 7.4 | Agonist activity at 5-HT1A receptor in Sprague-Dawley rat hippocampal membranes ... | 29269256 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 125.89 | nM | 6.9 | Antagonist activity at 5-HT1A receptor in Sprague-Dawley rat hippocampal membran... | 29269256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29269256 | 10.1016/j.bmc.2017.12.016 | 5-hydroxytryptamine receptor 1A | 5 |
| 29269256 | 10.1016/j.bmc.2017.12.016 | Mus musculus | 4 |
| 29269256 | 10.1016/j.bmc.2017.12.016 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine