Compound Detail
CHEMBL2338745
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CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL2338745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBZWEJDRTZPHRK-XELDOGJXSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
481.7
MW (Da)
4.80
ALogP
5
HBA
2
HBD
62.2
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 10.22
EC50 2 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 10.15 | 10.15 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 9.72 | 9.72 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 9.38 | 9.38 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.06 | nM | 10.22 | Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells | 23438330 |
| Kappa-type opioid receptor | EC50 | = | 0.071 | nM | 10.15 | Agonist activity at human KOR expressed in CHO cells assessed as stimulation of ... | 23438330 |
| Mu-type opioid receptor | EC50 | = | 0.19 | nM | 9.72 | Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as st... | 23438330 |
| Mu-type opioid receptor | Ki | = | 0.22 | nM | 9.66 | Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 ... | 23438330 |
| Delta-type opioid receptor | Ki | = | 0.42 | nM | 9.38 | Displacement of [3H]-diprenorphine from recombinant DOR (unknown origin) express... | 23438330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23438330 | 10.1021/jm301543e | Mus musculus | 3 |
| 23438330 | 10.1021/jm301543e | Kappa-type opioid receptor | 3 |
| 23438330 | 10.1021/jm301543e | Mu-type opioid receptor | 3 |
| 23438330 | 10.1021/jm301543e | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine