Compound Detail
CHEMBL4101115
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Basic Information
| ChEMBL ID | CHEMBL4101115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEIASVYGZCGDSL-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
444.0
MW (Da)
3.60
ALogP
7
HBA
0
HBD
54.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.08
EC50 1 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 6.31 | 6.31 | 488.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | IC50 | = | 8.29 | nM | 8.08 | Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ul... | 28774576 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 60.0 | nM | 7.22 | Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium... | 28774576 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 488.0 | nM | 6.31 | 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 | 5-hydroxytryptamine receptor 1A | 1 |
| 28774576 | 10.1016/j.bmc.2017.07.040 | D(2) dopamine receptor | 1 |
| 28774576 | 10.1016/j.bmc.2017.07.040 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine