Compound Detail
CHEMBL1076725
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN(CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
Basic Information
| ChEMBL ID | CHEMBL1076725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBPYIFGRDIJHBN-DIGKZBRYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1197.5
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.64
Ki 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Kd | 8.64 | 8.64 | 2.3 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.43 | 8.43 | 3.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | Kd | 7.48 | 7.48 | 33.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Kd | = | 2.291 | nM | 8.64 | Antagonist activity at delta opioid receptor in rat NG108-15 cells assessed as i... | 20137938 |
| Delta-type opioid receptor | Ki | = | 3.75 | nM | 8.43 | Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain membran... | 20137938 |
| Mu-type opioid receptor | Ki | = | 7.78 | nM | 8.11 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes | 20137938 |
| Mu-type opioid receptor | Kd | = | 33.11 | nM | 7.48 | Antagonist activity at mu opioid receptor in human SK-N-SH cells assessed as inh... | 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