Compound Detail
CHEMBL301929
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COc1c(C(=O)NC[C@H]2CCCN2C2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)cc(Br)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL301929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCPWXKOHFJBWEP-NDKMIFBWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
497.5
MW (Da)
5.63
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.64 | 7.64 | 22.9 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 6.5 | 6.5 | 317.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.43 | 6.43 | 375.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 2.6 | nM | 8.59 | Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IAB... | 11356115 |
| D(2) dopamine receptor | Ki | = | 22.9 | nM | 7.64 | Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125... | 11356115 |
| Sigma 2 receptor | Ki | = | 317.0 | nM | 6.5 | Binding affinity for sigma-2 receptor measured on rat liver membranes using [3H]... | 11356115 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 375.0 | nM | 6.43 | Binding affinity for sigma-1 receptor measured on guinea pig brain membranes usi... | 11356115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11356115 | 10.1021/jm0100077 | D(2) dopamine receptor | 1 |
| 11356115 | 10.1021/jm0100077 | D(3) dopamine receptor | 1 |
| 11356115 | 10.1021/jm0100077 | Sigma non-opioid intracellular receptor 1 | 1 |
| 11356115 | 10.1021/jm0100077 | Sigma 2 receptor | 1 |
| 11356115 | 10.1021/jm0100077 | Dopamine receptor D2 and D3 | 1 |
Data from ChEMBL 36 via Core Engine