Compound Detail
CHEMBL381946
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Basic Information
| ChEMBL ID | CHEMBL381946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXWQDDTVMQMYJG-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
281.4
MW (Da)
3.32
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.68 | 7.445 | 21.1 | 2 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 7.09 | 6.67 | 82.0 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.82 | 6.82 | 150.5 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 5.98 | 5.98 | 1050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 21.1 | nM | 7.68 | Inhibition of D2L dopamine receptor in HEK 293 cells by intracellular calcium as... | 16539400 |
| D(2) dopamine receptor | Ki | = | 62.0 | nM | 7.21 | Displacement of [3H]spiperone from D2L dopamine receptor | 16539400 |
| D(1A) dopamine receptor | Ki | = | 82.0 | nM | 7.09 | Displacement of [3H]SCH 23390 from D1 dopamine receptor | 16539400 |
| D(3) dopamine receptor | Ki | = | 150.5 | nM | 6.82 | Binding affinity to D3 dopamine receptor by radioligand binding assay | 16539400 |
| D(1A) dopamine receptor | Ki | = | 567.0 | nM | 6.25 | Inhibition of D1 dopamine receptor in HEK 293 cells by intracellular calcium ass... | 16539400 |
| D(1B) dopamine receptor | Ki | = | 1050.0 | nM | 5.98 | Inhibition of D5 dopamine receptor in HEK 293 cells by intracellular calcium ass... | 16539400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16539400 | 10.1021/jm051237e | D(1A) dopamine receptor | 2 |
| 16539400 | 10.1021/jm051237e | D(2) dopamine receptor | 2 |
| 16539400 | 10.1021/jm051237e | D(3) dopamine receptor | 2 |
| 16539400 | 10.1021/jm051237e | D(1B) dopamine receptor | 2 |
Data from ChEMBL 36 via Core Engine