Compound Detail
CHEMBL260127
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC1Cc2ccccc2C1
Basic Information
| ChEMBL ID | CHEMBL260127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDWRUPXWANOFLU-VMPREFPWSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.36
ALogP
4
HBA
3
HBD
95.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.55
Ki 2 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.55 | 7.55 | 28.4 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.89 | 6.89 | 129.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.16 | nM | 9.8 | Binding affinity to mu opioid receptor in Sprague-Dawley rat brain membrane | 18178091 |
| Delta-type opioid receptor | Ki | = | 0.199 | nM | 9.7 | Binding affinity to delta opioid receptor in Sprague-Dawley rat brain membrane | 18178091 |
| Mu-type opioid receptor | IC50 | = | 28.41 | nM | 7.55 | Agonist activity at mu opioid receptor assessed as inhibition of electrically-st... | 18178091 |
| Delta-type opioid receptor | IC50 | = | 129.0 | nM | 6.89 | Agonist activity at delta opioid receptor assessed as inhibition of electrically... | 18178091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18178091 | 10.1016/j.bmc.2007.12.032 | Delta-type opioid receptor | 2 |
| 18178091 | 10.1016/j.bmc.2007.12.032 | Mu-type opioid receptor | 2 |
| 18178091 | 10.1016/j.bmc.2007.12.032 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine