Compound Detail
CHEMBL3142535
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CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3142535 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CZQAQTDSJWOXHS-GSDHBNRESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
1.71
ALogP
6
HBA
5
HBD
162.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.4
Kd 1 meas. best 10.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 10.4 | 8.19 | 0.0 | 2 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 10.07 | 10.07 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.04 | nM | 10.4 | Binding affinity for rat Opioid receptor delta 1 | 15267245 |
| Delta-type opioid receptor | Kd | = | 0.08511 | nM | 10.07 | Antagonist activity against deltorphin in mouse vas deferens assay | 15267245 |
| Unchecked | Ki | = | 1051.0 | nM | 5.98 | Binding affinity for rat Opioid receptor mu 1 | 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