Compound Detail
CHEMBL215926
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COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCCCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL215926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCYYYXWLRMUURD-GDZAYFCTSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
521.1
MW (Da)
5.10
ALogP
5
HBA
1
HBD
50.8
PSA (Ų)
0.47
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.84
Ki 3 meas. best 8.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 8.84 | 8.84 | 1.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.65 | 8.65 | 2.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.38 | 7.38 | 41.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.25 | 7.25 | 55.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.21 | 7.21 | 61.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 6.7 | 6.7 | 202.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 1.45 | nM | 8.84 | Activity at human recombinant mu opioid receptor expressed in CHO cells assessed... | 17004724 |
| Mu-type opioid receptor | Ki | = | 2.23 | nM | 8.65 | Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in... | 17004724 |
| Kappa-type opioid receptor | Ki | = | 41.5 | nM | 7.38 | Displacement of [3H]U-69593 from human recombinant kappa opioid receptor express... | 17004724 |
| Delta-type opioid receptor | Ki | = | 55.9 | nM | 7.25 | Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expres... | 17004724 |
| Delta-type opioid receptor | IC50 | = | 61.1 | nM | 7.21 | Activity at human recombinant delta opioid receptor expressed in CHO cells asses... | 17004724 |
| Kappa-type opioid receptor | IC50 | = | 202.0 | nM | 6.7 | 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