Compound Detail
CHEMBL107906
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NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL107906 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VTIVDGJRPYSBSH-XQUALCHDSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
564.6
MW (Da)
-0.64
ALogP
7
HBA
6
HBD
196.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.51
Ki 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 5.62 | 5.62 | 2410.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 5.51 | 5.51 | 3060.0 | 1 |
| Mus musculus CHEMBL375 | IC50 | 5.14 | 5.14 | 7310.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 4.3 | 4.3 | 50100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 2410.0 | nM | 5.62 | Displacement of [3H]DAGO from rat brain membrane opioid receptor mu | 1656045 |
| Cavia porcellus | IC50 | = | 3060.0 | nM | 5.51 | Compound was tested in vitro for inhibition of electrically evoked contractions ... | 1656045 |
| Mus musculus | IC50 | = | 7310.0 | nM | 5.14 | Compound was tested in vitro for inhibition of electrically evoked contractions ... | 1656045 |
| Delta-type opioid receptor | Ki | = | 50100.0 | nM | 4.3 | Displacement of [3H]DSLET from rat brain membrane opioid receptor delta | 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