Compound Detail
CHEMBL465696
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CN1CCc2cc(-c3cccc4c3oc3ccccc34)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
Basic Information
| ChEMBL ID | CHEMBL465696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDRWETGQFGCXLQ-GNAFDRTKSA-N |
| Parent Compound | CHEMBL1186478 |
| Active Moiety | CHEMBL1186478 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
6.42
ALogP
4
HBA
2
HBD
56.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.31
Ki 2 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 7.65 | 7.65 | 22.3 | 1 |
| D(3) dopamine receptor CHEMBL3138 | IC50 | 7.31 | 7.31 | 49.4 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.79 | 5.79 | 1627.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 5.49 | 5.49 | 3259.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 22.3 | nM | 7.65 | Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expresse... | 18289859 |
| D(3) dopamine receptor | IC50 | = | 49.4 | nM | 7.31 | Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expresse... | 18289859 |
| D(2) dopamine receptor | Ki | = | 1627.0 | nM | 5.79 | Displacement of [3H]spiperone from rat dopamine D2 receptor in brain striatal me... | 18289859 |
| D(2) dopamine receptor | IC50 | = | 3259.0 | nM | 5.49 | Displacement of [3H]spiperone from rat dopamine D2 receptor in brain striatal me... | 18289859 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18289859 | 10.1016/j.bmc.2008.01.057 | Mus musculus | 2 |
| 18289859 | 10.1016/j.bmc.2008.01.057 | D(3) dopamine receptor | 2 |
| 18289859 | 10.1016/j.bmc.2008.01.057 | D(2) dopamine receptor | 2 |
| 18289859 | 10.1016/j.bmc.2008.01.057 | Dopamine receptor D2 and D3 | 1 |
Data from ChEMBL 36 via Core Engine