Compound Detail
CHEMBL1076726
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCN(CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL1076726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRNBTKYAMOLYOE-SULQXJCYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1368.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.64
Ki 2 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.09 | 8.09 | 8.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Kd | 7.64 | 7.64 | 22.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | Kd | 6.95 | 6.95 | 112.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.71 | 6.71 | 196.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 8.06 | nM | 8.09 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes | 20137938 |
| Delta-type opioid receptor | Kd | = | 22.91 | nM | 7.64 | Antagonist activity at delta opioid receptor in rat NG108-15 cells assessed as i... | 20137938 |
| Mu-type opioid receptor | Kd | = | 112.2 | nM | 6.95 | Antagonist activity at mu opioid receptor in human SK-N-SH cells assessed as inh... | 20137938 |
| Delta-type opioid receptor | Ki | = | 196.1 | nM | 6.71 | Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain membran... | 20137938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20137938 | 10.1016/j.bmcl.2010.01.055 | Mu-type opioid receptor | 3 |
| 20137938 | 10.1016/j.bmcl.2010.01.055 | Delta-type opioid receptor | 3 |
| 20137938 | 10.1016/j.bmcl.2010.01.055 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine