Compound Detail
CHEMBL267708
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NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL267708 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | LSQXZIUREIDSHZ-XQUALCHDSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
0.46
ALogP
6
HBA
4
HBD
159.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
EC50 1 meas. best 7.89
Ki 1 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.59 | 7.59 | 25.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.54 | 7.54 | 28.7 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.82 | 5.82 | 1508.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | EC50 | = | 13.0 | nM | 7.89 | Inhibition of isolated guinea pig ileum contraction induced by electrical stimul... | 15857121 |
| Mu-type opioid receptor | Ki | = | 25.6 | nM | 7.59 | Inhibition of [3H]DAMGO binding to rat whole brain Opioid receptor mu | 15857121 |
| Mu-type opioid receptor | IC50 | = | 28.7 | nM | 7.54 | In vitro inhibitory activity against mu opioid receptor using guinea pig ileum (... | 8384662 |
| Delta-type opioid receptor | IC50 | = | 1508.0 | nM | 5.82 | In vitro inhibitory activity against delta opioid receptor using mouse vas defer... | 8384662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15857121 | 10.1021/jm040867y | Cavia porcellus | 2 |
| 8384662 | 10.1021/jm00058a007 | Mu-type opioid receptor | 1 |
| 8384662 | 10.1021/jm00058a007 | Delta-type opioid receptor | 1 |
| 8384662 | 10.1021/jm00058a007 | Unchecked | 1 |
| 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