Compound Detail
CHEMBL2113302
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COc1ccc(/C=C/C(=O)NC[C@H]2C[C@@]34CC[C@@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)cc1
Basic Information
| ChEMBL ID | CHEMBL2113302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULMSSZRDKGYCJJ-DYYWPUJDSA-N |
3
Targets
5
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
Ki 3 meas. best 7.89
EC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.89 | 7.89 | 12.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.13 | 7.13 | 74.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.96 | 6.96 | 109.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.49 | 6.49 | 322.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 12.8 | nM | 7.89 | Displacement of [3H]DAMGO from human cloned mu opioid receptor | 17887741 |
| Mu-type opioid receptor | EC50 | = | 74.2 | nM | 7.13 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 17887741 |
| Kappa-type opioid receptor | Ki | = | 109.0 | nM | 6.96 | Displacement of [3H]U-69593 from human cloned kappa opioid receptor | 17887741 |
| Delta-type opioid receptor | Ki | = | 322.0 | nM | 6.49 | Displacement of [3H]DPDPE from human cloned delta opioid receptor | 17887741 |
| Kappa-type opioid receptor | EC50 | = | 680.0 | nM | 6.17 | Agonist activity at human kappa 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 | 1 |
Data from ChEMBL 36 via Core Engine