Compound Detail
CHEMBL3259963
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CCN(CC)c1ccc2cc(/C=C/C3=[N+](CCCCCC(=O)NCCCCCCOc4cccc5c4CCCC5CCCN4CCN(C5CCCCC5)CC4)c4ccccc4C3(C)C)c(=O)oc2c1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL3259963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWQDHTJKNKDESR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3306653 |
| Active Moiety | CHEMBL3306653 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
939.4
MW (Da)
12.20
ALogP
7
HBA
1
HBD
81.3
PSA (Ų)
0.04
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.79 | 6.79 | 161.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.63 | 6.63 | 235.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 161.0 | nM | 6.79 | Displacement of [3H]DTG from Wistar Hannover rat liver sigma 2 receptor | 24697311 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 235.0 | nM | 6.63 | Displacement of (+)-[3H]pentazocine from Dunkin guinea pig brain sigma 1 recepto... | 24697311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24697311 | 10.1021/jm401874n | ADMET | 4 |
| 24697311 | 10.1021/jm401874n | Sigma non-opioid intracellular receptor 1 | 1 |
| 24697311 | 10.1021/jm401874n | Unchecked | 1 |
| 24697311 | 10.1021/jm401874n | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine