Compound Detail
CHEMBL596824
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Basic Information
| ChEMBL ID | CHEMBL596824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUJWQCUJEVGZHQ-JOCHJYFZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
413.0
MW (Da)
4.57
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.8 | 6.8 | 159.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 0.2 | nM | 9.7 | Binding affinity to dopamine D1 receptor | 20061148 |
| D(1B) dopamine receptor | Ki | = | 13.0 | nM | 7.89 | Binding affinity to dopamine D5 receptor | 20061148 |
| D(2) dopamine receptor | Ki | = | 159.0 | nM | 6.8 | Binding affinity to dopamine D2 receptor | 20061148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20061148 | 10.1016/j.bmcl.2009.12.100 | D(1A) dopamine receptor | 1 |
| 20061148 | 10.1016/j.bmcl.2009.12.100 | D(1B) dopamine receptor | 1 |
| 20061148 | 10.1016/j.bmcl.2009.12.100 | D(2) dopamine receptor | 1 |
| 20061148 | 10.1016/j.bmcl.2009.12.100 | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine