Compound Detail
CHEMBL105453
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NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCc2ccccc2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL105453 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MVRHQFUASVSYDB-CJRSTVEYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
566.7
MW (Da)
-0.48
ALogP
7
HBA
7
HBD
205.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.14
Ki 2 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 6.59 | 6.59 | 258.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 6.14 | 6.14 | 728.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
| Mus musculus CHEMBL375 | IC50 | 5.38 | 5.38 | 4160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 258.0 | nM | 6.59 | Displacement of [3H]DAGO from rat brain membrane opioid receptor mu | 1656045 |
| Cavia porcellus | IC50 | = | 728.0 | nM | 6.14 | Compound was tested in vitro for inhibition of electrically evoked contractions ... | 1656045 |
| Delta-type opioid receptor | Ki | = | 2600.0 | nM | 5.58 | Displacement of [3H]DSLET from rat brain membrane opioid receptor delta | 1656045 |
| Mus musculus | IC50 | = | 4160.0 | nM | 5.38 | Compound was tested in vitro for inhibition of electrically evoked contractions ... | 1656045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1656045 | 10.1021/jm00114a023 | Mu-type opioid receptor | 2 |
| 1656045 | 10.1021/jm00114a023 | Delta-type opioid receptor | 2 |
| 1656045 | 10.1021/jm00114a023 | Cavia porcellus | 2 |
| 1656045 | 10.1021/jm00114a023 | Mus musculus | 2 |
| 1656045 | 10.1021/jm00114a023 | Opioid receptors; mu & delta | 1 |
| 1656045 | 10.1021/jm00114a023 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine