Compound Detail
CHEMBL2111913
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Oc1ccc2c3c1OC1[C@@H](OCc4ccc(-c5ccccc5)cc4)CCC4(O)C(C2)N(CC2CC2)CCC314
Basic Information
| ChEMBL ID | CHEMBL2111913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZBNFFZIMBTLAB-BEAPVZRPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
5.21
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.48
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 10.0 | nM | 8.0 | Tested for the binding affinity against the Mu opioid receptor in guinea pig bra... | 7996538 |
| Kappa-type opioid receptor | IC50 | = | 12.0 | nM | 7.92 | Tested for the binding affinity against the Kappa opioid receptor in guinea pig ... | 7996538 |
| Delta-type opioid receptor | IC50 | = | 19.0 | nM | 7.72 | Tested for the binding affinity against the Delta opioid receptor in guinea pig ... | 7996538 |
| Opioid receptors; mu/kappa/delta | IC50 | = | 28.0 | nM | 7.55 | Tested for the binding affinity against the opioid receptor in guinea pig brain ... | 7996538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7996538 | 10.1021/jm00051a003 | Opioid receptors; mu/kappa/delta | 1 |
| 7996538 | 10.1021/jm00051a003 | Mu-type opioid receptor | 1 |
| 7996538 | 10.1021/jm00051a003 | Delta-type opioid receptor | 1 |
| 7996538 | 10.1021/jm00051a003 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine