Compound Detail
CHEMBL3259962
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CN(C)c1ccc2c(c1)C(=O)N(CCCCCCOc1cccc3c1CCCC3CCCN1CCN(C3CCCCC3)CC1)C2=O
Basic Information
| ChEMBL ID | CHEMBL3259962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHJGRBDKYZTYNV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
628.9
MW (Da)
7.14
ALogP
6
HBA
0
HBD
56.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.16 | 8.16 | 6.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 5.37 | nM | 8.27 | Displacement of (+)-[3H]pentazocine from Dunkin guinea pig brain sigma 1 recepto... | 24697311 |
| Unchecked | Ki | = | 6.9 | nM | 8.16 | Displacement of [3H]DTG from Wistar Hannover rat liver sigma 2 receptor | 24697311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24697311 | 10.1021/jm401874n | Unchecked | 4 |
| 24697311 | 10.1021/jm401874n | ADMET | 4 |
| 24697311 | 10.1021/jm401874n | MCF7 | 2 |
| 24697311 | 10.1021/jm401874n | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine