Compound Detail
CHEMBL2338739
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CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL2338739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGKSTHKJDMBFHB-SLVFJAEMSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
4.41
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.38
Ki 2 meas. best 10.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 10.51 | 10.51 | 0.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.48 | 10.48 | 0.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 10.38 | 10.38 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 8.82 | 8.82 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.031 | nM | 10.51 | Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 ... | 23438330 |
| Kappa-type opioid receptor | Ki | = | 0.033 | nM | 10.48 | Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells | 23438330 |
| Kappa-type opioid receptor | EC50 | = | 0.042 | nM | 10.38 | Agonist activity at human KOR expressed in CHO cells assessed as stimulation of ... | 23438330 |
| Mu-type opioid receptor | EC50 | = | 1.5 | nM | 8.82 | Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as st... | 23438330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23438330 | 10.1021/jm301543e | Kappa-type opioid receptor | 3 |
| 23438330 | 10.1021/jm301543e | Mu-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine