Compound Detail
CHEMBL263482
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COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)CCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL263482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBNVIAMDBGQFPU-CBZTZNMZSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
535.1
MW (Da)
4.63
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.53
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.31
Ki 3 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 7.7 | 7.7 | 20.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.1 | 7.1 | 79.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.05 | 7.05 | 89.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 3.88 | nM | 8.41 | Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in... | 17004724 |
| Mu-type opioid receptor | IC50 | = | 4.91 | nM | 8.31 | Activity at human recombinant mu opioid receptor expressed in CHO cells assessed... | 17004724 |
| Kappa-type opioid receptor | Ki | = | 7.51 | nM | 8.12 | Displacement of [3H]U-69593 from human recombinant kappa opioid receptor express... | 17004724 |
| Kappa-type opioid receptor | IC50 | = | 20.2 | nM | 7.7 | Activity at human recombinant kappa opioid receptor expressed in CHO cells asses... | 17004724 |
| Delta-type opioid receptor | IC50 | = | 79.9 | nM | 7.1 | Activity at human recombinant delta opioid receptor expressed in CHO cells asses... | 17004724 |
| Delta-type opioid receptor | Ki | = | 89.4 | nM | 7.05 | Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expres... | 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