Compound Detail
CHEMBL3758257
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N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2CC1CN[C@@H](Cc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3758257 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNWZAPSUIANDKJ-VFXQQOAMSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
626.8
MW (Da)
3.96
ALogP
6
HBA
5
HBD
145.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.59 | 9.59 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.98 | 5.98 | 1050.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.175 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.259 | nM | 9.59 | Binding affinity at delta opioid receptor (unknown origin) | 26656913 |
| Mu-type opioid receptor | Ki | = | 1050.0 | nM | 5.98 | Binding affinity at mu opioid receptor (unknown origin) | 26656913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Delta-type opioid receptor | 2 |
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine