Compound Detail
CHEMBL3216443
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CN(C)c1ccc(-c2cc3c4c(c2)-c2c(ccc(O)c2O)C[C@H]4N(C)CC3)cc1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL3216443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDKUMTCVQOKSHW-GHVWMZMZSA-N |
| Parent Compound | CHEMBL1186334 |
| Active Moiety | CHEMBL1186334 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
4.58
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Ki 2 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 7.11 | 7.11 | 78.4 | 1 |
| D(3) dopamine receptor CHEMBL3138 | IC50 | 6.75 | 6.75 | 178.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.62 | 6.62 | 242.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 6.32 | 6.32 | 484.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 78.4 | nM | 7.11 | Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expresse... | 18289859 |
| D(3) dopamine receptor | IC50 | = | 178.0 | nM | 6.75 | Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expresse... | 18289859 |
| D(2) dopamine receptor | Ki | = | 242.0 | nM | 6.62 | Displacement of [3H]spiperone from rat dopamine D2 receptor in brain striatal me... | 18289859 |
| D(2) dopamine receptor | IC50 | = | 484.0 | nM | 6.32 | 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 | D(2) dopamine receptor | 2 |
| 18289859 | 10.1016/j.bmc.2008.01.057 | D(3) dopamine receptor | 2 |
| 18289859 | 10.1016/j.bmc.2008.01.057 | Mus musculus | 2 |
| 18289859 | 10.1016/j.bmc.2008.01.057 | Dopamine receptor D2 and D3 | 1 |
Data from ChEMBL 36 via Core Engine