Compound Detail
CHEMBL126794
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CC1(C)SCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL126794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTJYLQHHMOJNBP-UYRQCKRZSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
567.7
MW (Da)
1.15
ALogP
7
HBA
4
HBD
159.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.61
Ki 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.42 | 7.42 | 37.7 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 6.61 | 6.61 | 246.0 | 1 |
| Mus musculus CHEMBL375 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 37.7 | nM | 7.42 | Binding affinity towards mu receptor in rat brain using [3H]DAMGO | 11689075 |
| Cavia porcellus | IC50 | = | 246.0 | nM | 6.61 | In vitro inhibition of electrically evoked contractions of GPI (Guinea pig ileum... | 11689075 |
| Mus musculus | IC50 | = | 1420.0 | nM | 5.85 | In vitro inhibition of electrically evoked contractions of MVD (Mouse vas defere... | 11689075 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11689075 | 10.1021/jm000332e | Cavia porcellus | 2 |
| 11689075 | 10.1021/jm000332e | Mus musculus | 2 |
| 11689075 | 10.1021/jm000332e | Mu-type opioid receptor | 2 |
| 11689075 | 10.1021/jm000332e | Delta-type opioid receptor | 2 |
| 11689075 | 10.1021/jm000332e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine