Compound Detail
CHEMBL2338752
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL2338752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGFBWCLIEGGCOZ-PPMCTTEPSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
4.61
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.61
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.15
Ki 2 meas. best 10.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 10.15 | 10.15 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.09 | 10.09 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 0.071 | nM | 10.15 | Agonist activity at human KOR expressed in CHO cells assessed as stimulation of ... | 23438330 |
| Kappa-type opioid receptor | Ki | = | 0.082 | nM | 10.09 | Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells | 23438330 |
| Mu-type opioid receptor | Ki | = | 0.15 | nM | 9.82 | Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 ... | 23438330 |
| Mu-type opioid receptor | EC50 | = | 1.3 | nM | 8.89 | 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