Compound Detail
CHEMBL2369958
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2369958 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CXJVHAFXBCEOKB-FKBYEOEOSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
0.67
ALogP
6
HBA
5
HBD
176.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.22
IC50 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 10.22 | 8.045 | 0.1 | 2 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.59 | 7.095 | 2.6 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.87 | 5.87 | 1360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.06 | nM | 10.22 | Binding affinity for rat Opioid receptor delta 1 | 15267245 |
| Delta-type opioid receptor | Ki | = | 0.06 | nM | 10.22 | Displacement of [3H]DPDPE from delta opioid receptor in rat brain synaptosomes P... | 15588089 |
| Delta-type opioid receptor | IC50 | = | 2.58 | nM | 8.59 | Agonistic activity at delta opioid receptor in mouse vas deferens assessed as in... | 15588089 |
| Unchecked | Ki | = | 1357.0 | nM | 5.87 | Binding affinity for rat Opioid receptor mu 1 | 15267245 |
| Mu-type opioid receptor | Ki | = | 1360.0 | nM | 5.87 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain synaptosomes P2 f... | 15588089 |
| Delta-type opioid receptor | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Delta opioid receptor in mouse vas deferens assay | 15267245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15267245 | 10.1021/jm040033f | Unchecked | 3 |
| 15267245 | 10.1021/jm040033f | Delta-type opioid receptor | 2 |
| 15588089 | 10.1021/jm040128h | Delta-type opioid receptor | 2 |
| 15588089 | 10.1021/jm040128h | Mu-type opioid receptor | 2 |
| 15588089 | 10.1021/jm040128h | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine