Compound Detail
CHEMBL217395
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COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)CCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL217395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJSYTVDGBUQRBX-QVDUQQMDSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
521.1
MW (Da)
4.24
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.59
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.52
Ki 3 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.62 | 9.62 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 9.54 | 9.54 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.19 | 8.19 | 6.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.03 | nM | 10.52 | Activity at human recombinant mu opioid receptor expressed in CHO cells assessed... | 17004724 |
| Mu-type opioid receptor | Ki | = | 0.24 | nM | 9.62 | Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain homogenate | 17004724 |
| Kappa-type opioid receptor | IC50 | = | 0.29 | nM | 9.54 | Activity at human recombinant kappa opioid receptor expressed in CHO cells asses... | 17004724 |
| Delta-type opioid receptor | IC50 | = | 0.76 | nM | 9.12 | Activity at human recombinant delta opioid receptor expressed in CHO cells asses... | 17004724 |
| Delta-type opioid receptor | Ki | = | 5.1 | nM | 8.29 | Displacement of [3H]Cl-DPDPE from delta receptor in guinea pig brain homogenate | 17004724 |
| Kappa-type opioid receptor | Ki | = | 6.5 | nM | 8.19 | Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain homog... | 17004724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004724 | 10.1021/jm060595u | Mu-type opioid receptor | 3 |
| 17004724 | 10.1021/jm060595u | Kappa-type opioid receptor | 3 |
| 17004724 | 10.1021/jm060595u | Delta-type opioid receptor | 3 |
| 17004724 | 10.1021/jm060595u | Opioid receptor (mu and kappa) | 1 |
| 17004724 | 10.1021/jm060595u | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine