Compound Detail
CHEMBL2113301
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COc1ccccc1/C=C/C(=O)NC[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
Basic Information
| ChEMBL ID | CHEMBL2113301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJZCBLWYODYYBU-NXBHRNTPSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
3.98
ALogP
6
HBA
1
HBD
69.3
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.93
Ki 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.93 | 7.36 | 11.7 | 2 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.35 | 7.35 | 44.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.06 | 7.06 | 87.9 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.8 | 6.8 | 159.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.98 | nM | 8.7 | Displacement of [3H]DAMGO from human cloned mu opioid receptor | 17887741 |
| Mu-type opioid receptor | EC50 | = | 11.7 | nM | 7.93 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 17887741 |
| Kappa-type opioid receptor | Ki | = | 44.7 | nM | 7.35 | Displacement of [3H]U-69593 from human cloned kappa opioid receptor | 17887741 |
| Delta-type opioid receptor | Ki | = | 87.9 | nM | 7.06 | Displacement of [3H]DPDPE from human cloned delta opioid receptor | 17887741 |
| Kappa-type opioid receptor | EC50 | = | 159.0 | nM | 6.8 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 17887741 |
| Mu-type opioid receptor | EC50 | = | 164.0 | nM | 6.79 | Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... | 17887741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17887741 | 10.1021/jm070255o | Mu-type opioid receptor | 4 |
| 17887741 | 10.1021/jm070255o | Kappa-type opioid receptor | 3 |
| 17887741 | 10.1021/jm070255o | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine