Compound Detail
CHEMBL384118
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
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC/C=C/Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL384118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNTWXBMTVNDDJZ-HFLONSNSSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.1
MW (Da)
4.88
ALogP
5
HBA
1
HBD
50.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Ki 3 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.59 | 7.59 | 25.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.02 | 7.02 | 94.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.01 | 7.01 | 96.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 6.41 | 6.41 | 387.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 4.98 | nM | 8.3 | Activity at human recombinant mu opioid receptor expressed in CHO cells assessed... | 17004724 |
| Mu-type opioid receptor | Ki | = | 6.76 | nM | 8.17 | Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in... | 17004724 |
| Kappa-type opioid receptor | Ki | = | 25.9 | nM | 7.59 | Displacement of [3H]U-69593 from human recombinant kappa opioid receptor express... | 17004724 |
| Delta-type opioid receptor | Ki | = | 94.9 | nM | 7.02 | Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expres... | 17004724 |
| Delta-type opioid receptor | IC50 | = | 96.8 | nM | 7.01 | Activity at human recombinant delta opioid receptor expressed in CHO cells asses... | 17004724 |
| Kappa-type opioid receptor | IC50 | = | 387.0 | nM | 6.41 | Activity at human recombinant kappa opioid receptor expressed in CHO cells asses... | 17004724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004724 | 10.1021/jm060595u | Kappa-type opioid receptor | 4 |
| 17004724 | 10.1021/jm060595u | Mu-type opioid receptor | 3 |
| 17004724 | 10.1021/jm060595u | Delta-type opioid receptor | 3 |
| 17004724 | 10.1021/jm060595u | Opioid receptors; mu & delta | 1 |
| 17004724 | 10.1021/jm060595u | Opioid receptors; mu & kappa | 1 |
Data from ChEMBL 36 via Core Engine