Compound Detail
CHEMBL4864813
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COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]1CO2
Basic Information
| ChEMBL ID | CHEMBL4864813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHPIIHSTQOPLRB-IFMALSPDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
2.95
ALogP
7
HBA
1
HBD
103.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.86 | 7.86 | 13.9 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.23 | 6.23 | 589.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 13.9 | nM | 7.86 | Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell ... | 34284107 |
| D(2) dopamine receptor | Ki | = | 589.0 | nM | 6.23 | Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell ... | 34284107 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34284107 | 10.1016/j.bmcl.2021.128269 | Mus musculus | 2 |
| 34284107 | 10.1016/j.bmcl.2021.128269 | D(2) dopamine receptor | 1 |
| 34284107 | 10.1016/j.bmcl.2021.128269 | D(3) dopamine receptor | 1 |
| 34284107 | 10.1016/j.bmcl.2021.128269 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine