Compound Detail
CHEMBL4855891
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Basic Information
| ChEMBL ID | CHEMBL4855891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIOUQSMHLCSGTJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
558.4
MW (Da)
4.50
ALogP
5
HBA
2
HBD
71.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.71 | 5.71 | 1970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 24.0 | nM | 7.62 | Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin) | 33882273 |
| D(2) dopamine receptor | Ki | = | 27.0 | nM | 7.57 | Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin) | 33882273 |
| D(1A) dopamine receptor | Ki | = | 1970.0 | nM | 5.71 | Displacement of [3H]SCH23390 from dopamine D1 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