Compound Detail
CHEMBL338572
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CC1(C)SCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(N)=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL338572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOSSMWCZZLPGFI-JRVZRWKPSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
617.8
MW (Da)
1.88
ALogP
7
HBA
5
HBD
167.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.3
Ki 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.3 | 7.3 | 50.4 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 6.3 | 6.3 | 502.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 50.4 | nM | 7.3 | Binding affinity towards mu receptor in rat brain using [3H]DAMGO | 11689075 |
| Cavia porcellus | IC50 | = | 502.0 | nM | 6.3 | In vitro inhibition of electrically evoked contractions of GPI (Guinea pig ileum... | 11689075 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11689075 | 10.1021/jm000332e | Cavia porcellus | 2 |
| 11689075 | 10.1021/jm000332e | Mu-type opioid receptor | 2 |
| 11689075 | 10.1021/jm000332e | Delta-type opioid receptor | 2 |
| 11689075 | 10.1021/jm000332e | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine