Compound Detail
CHEMBL307235
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C=C1C[C@]2(CC[C@H](N3CCCC3)[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)C2)OC1=O
Basic Information
| ChEMBL ID | CHEMBL307235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIGXNGMYDUNNBN-JTAQYXEDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
451.4
MW (Da)
4.25
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.96 | 6.96 | 109.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 5.5 | 5.5 | 3150.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.02 | 5.02 | 9510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 109.0 | nM | 6.96 | Binding affinity against opioid receptor kappa from guinea pig brain membranes u... | 1319495 |
| Mu-type opioid receptor | Ki | = | 3150.0 | nM | 5.5 | Binding affinity against opioid receptor mu from guinea pig brain membranes usin... | 1319495 |
| Delta-type opioid receptor | Ki | = | 9510.0 | nM | 5.02 | Binding affinity against opioid receptor delta from guinea pig brain membranes u... | 1319495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1319495 | 10.1021/jm00090a015 | Kappa-type opioid receptor | 6 |
| 1319495 | 10.1021/jm00090a015 | Mu-type opioid receptor | 4 |
| 1319495 | 10.1021/jm00090a015 | Delta-type opioid receptor | 4 |
Data from ChEMBL 36 via Core Engine