Compound Detail
CHEMBL2057452
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 | CHEMBL2057452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEZZGCHAIFWOPE-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
3.98
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.54
Ki 2 meas. best 5.84
EC50 1 meas. best 4.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.84 | 5.84 | 1440.6 | 2 |
| D(1A) dopamine receptor CHEMBL2056 | IC50 | 5.54 | 5.54 | 2917.2 | 2 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 4.81 | 4.81 | 15610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 1440.62 | nM | 5.84 | Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... | 22748706 |
| D(1A) dopamine receptor | Ki | = | 1440.62 | nM | 5.84 | Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... | - |
| D(1A) dopamine receptor | IC50 | = | 2917.2 | nM | 5.54 | Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... | 22748706 |
| D(1A) dopamine receptor | IC50 | = | 2917.2 | nM | 5.54 | Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... | - |
| D(2) dopamine receptor | EC50 | = | 15610.0 | nM | 4.81 | Affinity Assay: Each medicament was dissolved in serum-free F12 culture medium c... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22748706 | 10.1016/j.bmc.2012.05.057 | D(1A) dopamine receptor | 2 |
| 22748706 | 10.1016/j.bmc.2012.05.057 | 5-hydroxytryptamine receptor 2A | 1 |
| 22748706 | 10.1016/j.bmc.2012.05.057 | 5-hydroxytryptamine receptor 1A | 1 |
| 22748706 | 10.1016/j.bmc.2012.05.057 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine