Compound Detail
CHEMBL294134
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL294134 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ADRDWKBFXHXFGK-QORCZRPOSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
626.7
MW (Da)
-0.53
ALogP
8
HBA
8
HBD
243.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.91
Ki 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.66 | 7.66 | 21.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.33 | 7.33 | 47.2 | 1 |
| Mus musculus CHEMBL375 | IC50 | 6.91 | 6.91 | 123.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 1.63 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 21.7 | nM | 7.66 | Binding affinity of Opioid receptor mu 1 mu 1 by the displacement of mu-selectiv... | 2444704 |
| Delta-type opioid receptor | Ki | = | 47.2 | nM | 7.33 | Binding affinity of Opioid receptor delta 1 by the displacement of delta-selecti... | 2444704 |
| Mus musculus | IC50 | = | 123.0 | nM | 6.91 | Opioid agonist potencies was determined by mouse vas deferens (MVD) | 2444704 |
| Cavia porcellus | IC50 | = | 210.0 | nM | 6.68 | Opioid agonist potencies was determined by electrically stimulated guinea pig il... | 2444704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2444704 | 10.1021/jm00394a010 | Cavia porcellus | 2 |
| 2444704 | 10.1021/jm00394a010 | Mus musculus | 2 |
| 2444704 | 10.1021/jm00394a010 | Mu-type opioid receptor | 1 |
| 2444704 | 10.1021/jm00394a010 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine