Compound Detail
CHEMBL379662
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Basic Information
| ChEMBL ID | CHEMBL379662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REBWRBLHMGDWNT-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 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 8.12 | 7.77 | 7.6 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.4 | 7.095 | 39.9 | 2 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 7.26 | 7.26 | 54.6 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.74 | 5.74 | 1833.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 7.6 | nM | 8.12 | Displacement of [3H]SCH 23390 from D1 dopamine receptor | 16539400 |
| D(1A) dopamine receptor | Ki | = | 37.6 | nM | 7.42 | Inhibition of D1 dopamine receptor in HEK 293 cells by intracellular calcium ass... | 16539400 |
| D(2) dopamine receptor | Ki | = | 39.9 | nM | 7.4 | Inhibition of D2L dopamine receptor in HEK 293 cells by intracellular calcium as... | 16539400 |
| D(1B) dopamine receptor | Ki | = | 54.6 | nM | 7.26 | Inhibition of D5 dopamine receptor in HEK 293 cells by intracellular calcium ass... | 16539400 |
| D(2) dopamine receptor | Ki | = | 164.0 | nM | 6.79 | Displacement of [3H]spiperone from D2L dopamine receptor | 16539400 |
| D(3) dopamine receptor | Ki | = | 1833.0 | nM | 5.74 | Binding affinity to D3 dopamine receptor by radioligand binding assay | 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