Compound Detail
CHEMBL82826
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Basic Information
| ChEMBL ID | CHEMBL82826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRCNTFMWQUJZCU-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
4.09
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.43
Ki 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor | IC50 | = | 3.7 | nM | 8.43 | The concentration required to inhibit [3H]ketanserin binding to 5-hydroxytryptam... | 1908521 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 3.7 | nM | 8.43 | Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membranes inc... | 31253535 |
| Adrenergic receptor alpha-1 | IC50 | = | 11.0 | nM | 7.96 | The concentration required to inhibit 3[H]prazosin binding to Alpha-1 adrenergic... | 1908521 |
| D(2) dopamine receptor | IC50 | = | 300.0 | nM | 6.52 | The concentration required to inhibit [3H]spiperone binding to dopamine receptor... | 1908521 |
| D(2) dopamine receptor | Ki | = | 300.0 | nM | 6.52 | Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat st... | 31253535 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1908521 | 10.1021/jm00112a025 | Serotonin 2 (5-HT2) receptor | 1 |
| 1908521 | 10.1021/jm00112a025 | Adrenergic receptor alpha-1 | 1 |
| 1908521 | 10.1021/jm00112a025 | D(2) dopamine receptor | 1 |
| 31253535 | 10.1016/j.bmc.2019.06.028 | D(2) dopamine receptor | 1 |
| 31253535 | 10.1016/j.bmc.2019.06.028 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine