Compound Detail
CHEMBL1095520
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O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@@H]2CC[C@H](N3CCCC3)[C@H]1CN2Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1095520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTOAIOGDLYUSHV-GVXSCFBNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
4.88
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.36 | 6.36 | 433.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.06 | 6.06 | 880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 433.0 | nM | 6.36 | Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain mem... | 20441176 |
| Unchecked | Ki | = | 880.0 | nM | 6.06 | Displacement of [3H]ditolylguanidine from sigma2 receptor in rat liver membrane | 20441176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20441176 | 10.1021/jm100182p | Kappa-type opioid receptor | 4 |
| 20441176 | 10.1021/jm100182p | Unchecked | 3 |
| 20441176 | 10.1021/jm100182p | Delta-type opioid receptor | 2 |
| 20441176 | 10.1021/jm100182p | Mu-type opioid receptor | 2 |
| 20441176 | 10.1021/jm100182p | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine