Compound Detail
CHEMBL379138
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CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
Basic Information
| ChEMBL ID | CHEMBL379138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFDUOBCTKDZEPL-GEJGOZOKSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
3.78
ALogP
8
HBA
0
HBD
109.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.4
EC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.4 | 8.34 | 4.0 | 3 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.0 | 8.0 | 9.9 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.28 | 6.28 | 520.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.39 | 5.39 | 4030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 4.0 | nM | 8.4 | Displacement of [125]OXY from kappa opioid receptor | 16792410 |
| Kappa-type opioid receptor | Ki | = | 4.9 | nM | 8.31 | Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 express... | 15869877 |
| Kappa-type opioid receptor | Ki | = | 4.9 | nM | 8.31 | Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells | 16777411 |
| Kappa-type opioid receptor | EC50 | = | 9.9 | nM | 8.0 | Effective concentration for activation of human Opioid receptor kappa 1 expresse... | 15869877 |
| Kappa-type opioid receptor | EC50 | = | 9.9 | nM | 8.0 | Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells | 16777411 |
| Mu-type opioid receptor | Ki | = | 520.0 | nM | 6.28 | Displacement of [125]OXY from mu opioid receptor | 16792410 |
| Delta-type opioid receptor | Ki | = | 4030.0 | nM | 5.39 | Displacement of [125]OXY from delta opioid receptor | 16792410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15869877 | 10.1016/j.bmcl.2005.03.113 | Kappa-type opioid receptor | 3 |
| 16777411 | 10.1016/j.bmcl.2006.05.093 | Kappa-type opioid receptor | 3 |
| 16792410 | 10.1021/np060094b | Unchecked | 2 |
| 16792410 | 10.1021/np060094b | Mu-type opioid receptor | 1 |
| 16792410 | 10.1021/np060094b | Delta-type opioid receptor | 1 |
| 16792410 | 10.1021/np060094b | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine