Compound Detail
CHEMBL4094825
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Basic Information
| ChEMBL ID | CHEMBL4094825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOXWVJAPLQMAAN-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
3.58
ALogP
6
HBA
0
HBD
40.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.57
EC50 1 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 7.98 | 7.98 | 10.5 | 1 |
| Histamine H1 receptor CHEMBL231 | IC50 | 6.88 | 6.88 | 132.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | IC50 | = | 2.69 | nM | 8.57 | Antagonist activity at 5-HT2C receptor (unknown origin) after 10 mins by calcium... | 28774576 |
| D(2) dopamine receptor | IC50 | = | 3.29 | nM | 8.48 | Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ul... | 28774576 |
| Alpha-1A adrenergic receptor | IC50 | = | 8.99 | nM | 8.05 | Antagonist activity at adrenergic alpha1A receptor (unknown origin) after 10 min... | 28774576 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 9.14 | nM | 8.04 | Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium... | 28774576 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 10.5 | nM | 7.98 | Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lanc... | 28774576 |
| Histamine H1 receptor | IC50 | = | 132.0 | nM | 6.88 | Antagonist activity at histamine H1 receptor (unknown origin) after 10 mins by c... | 28774576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28774576 | 10.1016/j.bmc.2017.07.040 | Liver | 2 |
| 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 |
| 28774576 | 10.1016/j.bmc.2017.07.040 | Alpha-1A adrenergic receptor | 1 |
| 28774576 | 10.1016/j.bmc.2017.07.040 | Histamine H1 receptor | 1 |
| 28774576 | 10.1016/j.bmc.2017.07.040 | 5-hydroxytryptamine receptor 2C | 1 |
| 28774576 | 10.1016/j.bmc.2017.07.040 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine