Compound Detail
CHEMBL3758231
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCN(CC1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3758231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYBZKGMEENWLMP-ZVEXDJQDSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1292.6
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.32
IC50 1 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.18 | 7.18 | 66.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 2.4 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 4.79 | nM | 8.32 | Binding affinity at delta opioid receptor (unknown origin) | 26656913 |
| Mu-type opioid receptor | Ki | = | 14.0 | nM | 7.85 | Binding affinity at mu opioid receptor (unknown origin) | 26656913 |
| Mu-type opioid receptor | IC50 | = | 66.5 | nM | 7.18 | Agonist activity at mu-opioid receptor in guinea pig ileum | 26656913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Mu-type opioid receptor | 2 |
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine