Compound Detail
CHEMBL2113309
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COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC/C=C/c4ccccc4)[C@@H](C2)N(C)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL2113309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLGLWPIHBBGNAU-WOYXWXRWSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
4.44
ALogP
5
HBA
1
HBD
43.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.95
EC50 2 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.95 | 7.95 | 11.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.58 | 7.58 | 26.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.97 | 6.97 | 106.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.86 | 6.86 | 139.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.4 | 6.4 | 395.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 11.3 | nM | 7.95 | Displacement of [3H]DAMGO from human cloned mu opioid receptor | 17887741 |
| Kappa-type opioid receptor | Ki | = | 26.4 | nM | 7.58 | Displacement of [3H]U-69593 from human cloned kappa opioid receptor | 17887741 |
| Kappa-type opioid receptor | EC50 | = | 106.0 | nM | 6.97 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 17887741 |
| Mu-type opioid receptor | EC50 | = | 139.0 | nM | 6.86 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 17887741 |
| Delta-type opioid receptor | Ki | = | 395.0 | nM | 6.4 | Displacement of [3H]DPDPE from human cloned delta opioid receptor | 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