Compound Detail
CHEMBL317264
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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL317264 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MVUYXNQARFGHMJ-DCSNJQJVSA-N |
4
Targets
7
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
0.71
ALogP
6
HBA
6
HBD
176.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.51
IC50 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.51 | 8.87 | 0.3 | 3 |
| Cavia porcellus CHEMBL369 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.2 | 5.97 | 626.0 | 2 |
| Mus musculus CHEMBL375 | IC50 | 6.1 | 6.1 | 797.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.789 | nM | Cavia porcellus |
| Ke | 1.31 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.31 | nM | 9.51 | Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu o... | 15857130 |
| Mu-type opioid receptor | Ki | = | 1.53 | nM | 8.81 | Binding affinity against Opioid receptor mu 1 by displacement of radioligand [3H... | 2537427 |
| Cavia porcellus | IC50 | = | 3.23 | nM | 8.49 | Concentration of compound to inhibit 50% (IC50) electrically evoked contractions... | 2537427 |
| Mu-type opioid receptor | Ki | = | 5.1 | nM | 8.29 | Inhibition of [3H]naloxone binding to rat brain homogenate Opioid receptor mu | 15863298 |
| Delta-type opioid receptor | Ki | = | 626.0 | nM | 6.2 | Binding affinity against Opioid receptor delta 1 by displacement of radioligand ... | 2537427 |
| Mus musculus | IC50 | = | 797.0 | nM | 6.1 | Concentration of compound to inhibit 50% (IC50) electrically evoked contractions... | 2537427 |
| Delta-type opioid receptor | Ki | = | 1820.0 | nM | 5.74 | Inhibition of [3H]naloxone binding to rat brain homogenate Opioid receptor delta | 15863298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2537427 | 10.1021/jm00123a035 | Cavia porcellus | 3 |
| 2537427 | 10.1021/jm00123a035 | Mus musculus | 3 |
| 2537427 | 10.1021/jm00123a035 | Mu-type opioid receptor | 2 |
| 2537427 | 10.1021/jm00123a035 | Delta-type opioid receptor | 2 |
| 2537427 | 10.1021/jm00123a035 | Opioid receptors; mu & delta | 1 |
| 2537427 | 10.1021/jm00123a035 | NON-PROTEIN TARGET | 1 |
| 15857130 | 10.1021/jm049157i | Mu-type opioid receptor | 1 |
| 15863298 | 10.1016/j.bmcl.2005.03.075 | Mu-type opioid receptor | 1 |
| 15863298 | 10.1016/j.bmcl.2005.03.075 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine