Compound Detail
CHEMBL3085004
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C=CCN1[C@@H]2CC[C@H]1C[C@@H](N(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)C2
Basic Information
| ChEMBL ID | CHEMBL3085004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGHIKABGTLSZGS-OCYIUTNCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
5.50
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.97 | 5.97 | 1076.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.59 | 5.59 | 2547.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 3.28 | nM | 8.48 | Compound was evaluated for binding affinity towards Opioid receptor delta 1 by d... | 10866400 |
| Kappa-type opioid receptor | Ki | = | 1076.0 | nM | 5.97 | Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by d... | 10866400 |
| Mu-type opioid receptor | Ki | = | 2547.0 | nM | 5.59 | Compound was evaluated for binding affinity towards Opioid receptor mu 1 by disp... | 10866400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10866400 | 10.1016/s0960-894x(00)00209-2 | Mu-type opioid receptor | 3 |
| 10866400 | 10.1016/s0960-894x(00)00209-2 | Delta-type opioid receptor | 3 |
| 10866400 | 10.1016/s0960-894x(00)00209-2 | Kappa-type opioid receptor | 3 |
| 10866400 | 10.1016/s0960-894x(00)00209-2 | Opioid receptors; mu & delta | 1 |
| 10866400 | 10.1016/s0960-894x(00)00209-2 | Opioid receptors; delta & kappa | 1 |
| 10866400 | 10.1016/s0960-894x(00)00209-2 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine