Compound Detail
CHEMBL3084510
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COc1ccc2[nH]cc(CN3[C@@H]4CC[C@H]3C[C@](O)(c3ccc(Cl)cc3)C4)c2c1
Basic Information
| ChEMBL ID | CHEMBL3084510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFZAKKDYDONOQJ-MOJGAOKDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
396.9
MW (Da)
4.84
ALogP
3
HBA
2
HBD
48.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.67 | 7.67 | 21.2 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.41 | 7.41 | 39.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 21.2 | nM | 7.67 | Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... | 18774793 |
| D(2) dopamine receptor | Ki | = | 39.4 | nM | 7.41 | Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 ... | 18774793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18774793 | 10.1021/jm800532x | D(2) dopamine receptor | 1 |
| 18774793 | 10.1021/jm800532x | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine