Compound Detail
CHEMBL3590086
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Basic Information
| ChEMBL ID | CHEMBL3590086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMKAPLAWGQGMFL-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
442.9
MW (Da)
3.42
ALogP
5
HBA
2
HBD
81.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.68 | 8.6 | 2.1 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.33 | 6.9 | 46.9 | 2 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.62 | 5.62 | 2370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 2.11 | nM | 8.68 | Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed a... | 25826710 |
| D(3) dopamine receptor | Ki | = | 3.04 | nM | 8.52 | Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... | 25826710 |
| D(2) dopamine receptor | Ki | = | 46.9 | nM | 7.33 | Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... | 25826710 |
| D(2) dopamine receptor | Ki | = | 335.0 | nM | 6.47 | Binding affinity to human dopamine D2 receptor | 25826710 |
| D(4) dopamine receptor | Ki | = | 2370.0 | nM | 5.62 | Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... | 25826710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25826710 | 10.1021/jm501512b | D(2) dopamine receptor | 2 |
| 25826710 | 10.1021/jm501512b | D(3) dopamine receptor | 2 |
| 25826710 | 10.1021/jm501512b | D(4) dopamine receptor | 1 |
| 25826710 | 10.1021/jm501512b | Unchecked | 1 |
| 25826710 | 10.1021/jm501512b | Dopamine receptors; D3 & D4 | 1 |
Data from ChEMBL 36 via Core Engine