Compound Detail
CHEMBL345431
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C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc([N+](=O)[O-])cc3)c2)C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL345431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDHACWXTMJXQFV-UETOGOEVSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
5.25
ALogP
6
HBA
1
HBD
90.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.64
Ki 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | EC50 | 8.64 | 8.64 | 2.3 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.56 | 8.56 | 2.8 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 8.39 | 8.39 | 4.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | EC50 | = | 2.3 | nM | 8.64 | Inhibition of the electrically induced muscle contractions was determined using ... | 12570383 |
| Delta-type opioid receptor | Ki | = | 2.41 | nM | 8.62 | Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from... | 12570383 |
| Mu-type opioid receptor | Ki | = | 2.78 | nM | 8.56 | Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes | 12570383 |
| Cavia porcellus | EC50 | = | 4.1 | nM | 8.39 | Inhibition of the electrically induced muscle contractions was determined using ... | 12570383 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12570383 | 10.1021/jm020395s | Mus musculus | 1 |
| 12570383 | 10.1021/jm020395s | Cavia porcellus | 1 |
| 12570383 | 10.1021/jm020395s | Delta-type opioid receptor | 1 |
| 12570383 | 10.1021/jm020395s | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine