Compound Detail
CHEMBL4077006
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Basic Information
| ChEMBL ID | CHEMBL4077006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRYCBQBESQSXCP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117235 |
| Active Moiety | CHEMBL4117235 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
2.57
ALogP
7
HBA
0
HBD
59.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.44
EC50 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 7.77 | 7.77 | 16.9 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 7.44 | 7.44 | 36.6 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 6.48 | 6.48 | 331.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | EC50 | = | 16.9 | nM | 7.77 | Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lanc... | 28774576 |
| D(2) dopamine receptor | IC50 | = | 36.6 | nM | 7.44 | Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ul... | 28774576 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 331.0 | nM | 6.48 | Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium... | 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