Compound Detail
CHEMBL86013
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Basic Information
| ChEMBL ID | CHEMBL86013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUBYSOXUXGRFJY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
420.6
MW (Da)
3.90
ALogP
5
HBA
0
HBD
39.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 9.19 | 9.19 | 0.6 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | IC50 | = | 0.64 | nM | 9.19 | In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A re... | 7914539 |
| Serotonin 2 (5-HT2) receptor | IC50 | = | 1.9 | nM | 8.72 | In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 2 rec... | 7914539 |
| D(2) dopamine receptor | IC50 | = | 5.8 | nM | 8.24 | In vitro binding affinity was measured by displacement of [3H]- raclopride from ... | 7914539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7914539 | 10.1021/jm00042a008 | D(2) dopamine receptor | 1 |
| 7914539 | 10.1021/jm00042a008 | 5-hydroxytryptamine receptor 1A | 1 |
| 7914539 | 10.1021/jm00042a008 | Serotonin 2 (5-HT2) receptor | 1 |
| 7914539 | 10.1021/jm00042a008 | Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor | 1 |
| 7914539 | 10.1021/jm00042a008 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine