Compound Detail
CHEMBL4079251
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Basic Information
| ChEMBL ID | CHEMBL4079251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMXMHHBSWXBDPL-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
443.0
MW (Da)
4.20
ALogP
6
HBA
0
HBD
41.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.26
EC50 2 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | IC50 | 8.26 | 8.26 | 5.5 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 8.01 | 7.815 | 9.7 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 7.91 | 7.91 | 12.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | IC50 | = | 5.49 | nM | 8.26 | Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ul... | 28774576 |
| D(2) dopamine receptor | IC50 | = | 5.49 | nM | 8.26 | D2 Receptor Antagonism Activity Test: The D2 receptor antagonism activity test (... | - |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 9.69 | nM | 8.01 | 5-HT1A Receptor Agonism Activity Test: The 5-HT1A receptor agonism activity test... | - |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 12.2 | nM | 7.91 | Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium... | 28774576 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 12.2 | nM | 7.91 | 5-HT2A Receptor Antagonism Activity Test: The 5-HT2A receptor antagonism activit... | - |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 24.22 | nM | 7.62 | Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lanc... | 28774576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28774576 | 10.1016/j.bmc.2017.07.040 | D(2) dopamine receptor | 1 |
| 28774576 | 10.1016/j.bmc.2017.07.040 | 5-hydroxytryptamine receptor 1A | 1 |
| 28774576 | 10.1016/j.bmc.2017.07.040 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine