Compound Detail
CHEMBL597909
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL597909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUYPKYQEAJIFFC-AZUAARDMSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
406.9
MW (Da)
3.35
ALogP
4
HBA
2
HBD
69.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2486.0 | ng.hr.mL-1 | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 0.5 | nM | 9.3 | Binding affinity to dopamine D1 receptor | 20061148 |
| D(1B) dopamine receptor | Ki | = | 5.8 | nM | 8.24 | Binding affinity to dopamine D5 receptor | 20061148 |
| D(2) dopamine receptor | Ki | = | 3000.0 | nM | 5.52 | Binding affinity to dopamine D2 receptor | 20061148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20061148 | 10.1016/j.bmcl.2009.12.100 | Unchecked | 5 |
| 20061148 | 10.1016/j.bmcl.2009.12.100 | Rattus norvegicus | 2 |
| 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