Compound Detail
CHEMBL411089
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COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCC/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL411089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRQMOHIVUZCEOX-ANUZZMICSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.1
MW (Da)
5.18
ALogP
5
HBA
1
HBD
50.8
PSA (Ų)
0.49
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.79
Ki 3 meas. best 8.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.94 | 8.94 | 1.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 8.79 | 8.79 | 1.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.61 | 7.61 | 24.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.47 | 7.47 | 33.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 6.83 | 6.83 | 148.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 6.68 | 6.68 | 208.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.15 | nM | 8.94 | Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in... | 17004724 |
| Mu-type opioid receptor | IC50 | = | 1.64 | nM | 8.79 | Activity at human recombinant mu opioid receptor expressed in CHO cells assessed... | 17004724 |
| Delta-type opioid receptor | Ki | = | 24.8 | nM | 7.61 | Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expres... | 17004724 |
| Kappa-type opioid receptor | Ki | = | 33.5 | nM | 7.47 | Displacement of [3H]U-69593 from human recombinant kappa opioid receptor express... | 17004724 |
| Delta-type opioid receptor | IC50 | = | 148.0 | nM | 6.83 | Activity at human recombinant delta opioid receptor expressed in CHO cells asses... | 17004724 |
| Kappa-type opioid receptor | IC50 | = | 208.0 | nM | 6.68 | 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 | Delta-type opioid receptor | 4 |
| 17004724 | 10.1021/jm060595u | Mu-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