Compound Detail
CHEMBL4100322
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Basic Information
| ChEMBL ID | CHEMBL4100322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEPLZHWENCAUEC-JOCHJYFZSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
423.6
MW (Da)
3.00
ALogP
6
HBA
1
HBD
57.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.46
Ki 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 6.96 | 6.96 | 111.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.64 | 6.64 | 227.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 6.46 | 5.9275 | 350.8 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 111.0 | nM | 6.96 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed... | 28300398 |
| D(3) dopamine receptor | Ki | = | 227.0 | nM | 6.64 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 350.8 | nM | 6.46 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 1227.4 | nM | 5.91 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assesse... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 1853.5 | nM | 5.73 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 2471.7 | nM | 5.61 | Agonist activity at renilla luciferase-tagged human dopamine D2 receptor express... | 28300398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28300398 | 10.1021/acs.jmedchem.6b01875 | D(2) dopamine receptor | 16 |
| 28300398 | 10.1021/acs.jmedchem.6b01875 | Unchecked | 1 |
| 28300398 | 10.1021/acs.jmedchem.6b01875 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine