Compound Detail
CHEMBL4854512
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Basic Information
| ChEMBL ID | CHEMBL4854512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJIHVEIRASRGEQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
436.9
MW (Da)
4.54
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.02 | 6.02 | 950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin) | 33882273 |
| D(3) dopamine receptor | Ki | = | 140.0 | nM | 6.85 | Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin) | 33882273 |
| Sigma intracellular receptor 2 | Ki | = | 240.0 | nM | 6.62 | Displacement of [3H]DTG from sigma2 receptor(unknown origin) | 33882273 |
| D(4) dopamine receptor | Ki | = | 950.0 | nM | 6.02 | Displacement of [3H]-methylspiperone from dopamine D4 receptor (unknown origin) | 33882273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33882273 | 10.1016/j.bmcl.2021.128047 | D(1A) dopamine receptor | 1 |
| 33882273 | 10.1016/j.bmcl.2021.128047 | D(1B) dopamine receptor | 1 |
| 33882273 | 10.1016/j.bmcl.2021.128047 | D(2) dopamine receptor | 1 |
| 33882273 | 10.1016/j.bmcl.2021.128047 | D(3) dopamine receptor | 1 |
| 33882273 | 10.1016/j.bmcl.2021.128047 | D(4) dopamine receptor | 1 |
| 33882273 | 10.1016/j.bmcl.2021.128047 | Sigma intracellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine