Compound Detail
CHEMBL85879
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Basic Information
| ChEMBL ID | CHEMBL85879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGDZXIKVCVQJFR-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
3.83
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.35
Ki 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| D(1A) dopamine receptor CHEMBL265 | IC50 | 5.55 | 5.55 | 2820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.0 | nM | 9.0 | Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat fro... | 8355253 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2.6 | nM | 8.59 | Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]... | 1662725 |
| D(2) dopamine receptor | IC50 | = | 45.0 | nM | 7.35 | Compound was tested for its binding affinity towards dopamine receptor D2 by usi... | 1662725 |
| D(1A) dopamine receptor | IC50 | = | 2820.0 | nM | 5.55 | Binding affinity towards Dopamine receptor D1 in rat membranes using [3H]SCH-233... | 1662725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10853650 | 10.1016/s0960-894x(00)00128-1 | Mus musculus | 2 |
| 8355253 | 10.1021/jm00069a010 | 5-hydroxytryptamine receptor 1A | 1 |
| 1662725 | 10.1021/jm00116a003 | Sigma non-opioid intracellular receptor 1 | 1 |
| 1662725 | 10.1021/jm00116a003 | D(1A) dopamine receptor | 1 |
| 1662725 | 10.1021/jm00116a003 | D(2) dopamine receptor | 1 |
| 1662725 | 10.1021/jm00116a003 | Glutamate receptor ionotropic, NMDA 2C | 1 |
Data from ChEMBL 36 via Core Engine