Compound Detail
CHEMBL3085297
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3085297 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | QEHLFBPFXMYDCC-VABKMULXSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
-0.14
ALogP
6
HBA
6
HBD
203.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.14
IC50 1 meas. best 5.18
Kd 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.14 | 8.48 | 0.7 | 2 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 6.9 | 6.9 | 125.9 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.73 | nM | 9.14 | Binding affinity for rat Opioid receptor delta 1 | 15267245 |
| Unchecked | Ki | = | 15.1 | nM | 7.82 | Binding affinity for rat Opioid receptor mu 1 | 15267245 |
| Delta-type opioid receptor | Kd | = | 125.89 | nM | 6.9 | Antagonist activity against deltorphin in mouse vas deferens assay | 15267245 |
| Mu-type opioid receptor | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of Opioid receptor mu 1 in guinea pig ileum assay | 15267245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15267245 | 10.1021/jm040033f | Unchecked | 3 |
| 15267245 | 10.1021/jm040033f | Delta-type opioid receptor | 1 |
| 15267245 | 10.1021/jm040033f | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine