Compound Detail
CHEMBL535581
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CN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1Cl)[C@@H]1CCCC[C@H]1N1CCCCCCC1.Cl
Basic Information
| ChEMBL ID | CHEMBL535581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CROCWUZTDQIPHH-GBNZRNLASA-N |
| Parent Compound | CHEMBL1188179 |
| Active Moiety | CHEMBL1188179 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
496.3
MW (Da)
6.71
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 5.6 | nM | 8.25 | Binding affinity for the Opioid receptor kappa 1 | 2832603 |
| Mu-type opioid receptor | Ki | = | 3600.0 | nM | 5.44 | Binding affinity for the Opioid receptor mu 1 | 2832603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2832603 | 10.1021/jm00399a025 | Kappa-type opioid receptor | 1 |
| 2832603 | 10.1021/jm00399a025 | Mu-type opioid receptor | 1 |
| 2832603 | 10.1021/jm00399a025 | Rattus norvegicus | 1 |
| 2832603 | 10.1021/jm00399a025 | Opioid receptors; mu & kappa | 1 |
Data from ChEMBL 36 via Core Engine