Compound Detail
CHEMBL216794
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Basic Information
| ChEMBL ID | CHEMBL216794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJWBNONYVUDZCQ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
2.96
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.5
EC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.46 | 5.46 | 3500.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 76.0 | % | Rattus norvegicus |
| F | 2.0 | % | Rattus norvegicus |
| T1/2 | 0.6 | hr | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | EC50 | = | 9.0 | nM | 8.05 | Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5... | 17149874 |
| D(4) dopamine receptor | Ki | = | 32.0 | nM | 7.5 | Displacement of [3H]spiperone from human D4 receptor expressed in HEK293 cell me... | 17149874 |
| D(2) dopamine receptor | Ki | = | 3500.0 | nM | 5.46 | Displacement of [125I]7-OH-PIPAT from human D2L receptor expressed in HEK293 cel... | 17149874 |
| D(2) dopamine receptor | Ki | = | 3500.0 | nM | 5.46 | Agonist activity at human D2 receptor in HEK293 cells coexpressing G-alpha-qo5 b... | 17149874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17149874 | 10.1021/jm060662k | Rattus norvegicus | 5 |
| 17149874 | 10.1021/jm060662k | D(4) dopamine receptor | 3 |
| 17149874 | 10.1021/jm060662k | D(2) dopamine receptor | 2 |
Data from ChEMBL 36 via Core Engine