Compound Detail
CHEMBL217710
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O=C(C/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
Basic Information
| ChEMBL ID | CHEMBL217710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTHVXJQJBKWTIT-YIEUXPRJSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.0
MW (Da)
4.41
ALogP
5
HBA
2
HBD
78.9
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.77
Ki 3 meas. best 8.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 8.73 | 8.73 | 1.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.73 | 8.73 | 1.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 7.86 | 7.86 | 13.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 1.7 | nM | 8.77 | Activity at human recombinant delta opioid receptor expressed in CHO cells asses... | 17004724 |
| Mu-type opioid receptor | IC50 | = | 1.84 | nM | 8.73 | Activity at human recombinant mu opioid receptor expressed in CHO cells assessed... | 17004724 |
| Mu-type opioid receptor | Ki | = | 1.87 | nM | 8.73 | Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in... | 17004724 |
| Delta-type opioid receptor | Ki | = | 3.25 | nM | 8.49 | Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expres... | 17004724 |
| Kappa-type opioid receptor | Ki | = | 4.94 | nM | 8.31 | Displacement of [3H]U-69593 from human recombinant kappa opioid receptor express... | 17004724 |
| Kappa-type opioid receptor | IC50 | = | 13.8 | nM | 7.86 | 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