Compound Detail
CHEMBL2113058
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NC(=O)[C@@H]1CSC([C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)N1
Basic Information
| ChEMBL ID | CHEMBL2113058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVYKBUHRHISHAP-PEYPPHMUSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
0.50
ALogP
7
HBA
5
HBD
150.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.01
Ki 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | EC50 | 8.01 | 8.01 | 9.7 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.85 | 7.85 | 14.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | EC50 | = | 9.7 | nM | 8.01 | Inhibition of isolated guinea pig ileum contraction induced by electrical stimul... | 15857121 |
| Mu-type opioid receptor | Ki | = | 14.1 | nM | 7.85 | Inhibition of [3H]DAMGO binding to rat whole brain Opioid receptor mu | 15857121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15857121 | 10.1021/jm040867y | Cavia porcellus | 2 |
| 15857121 | 10.1021/jm040867y | Mu-type opioid receptor | 1 |
| 15857121 | 10.1021/jm040867y | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine