Compound Detail
CHEMBL3763495
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Nc1ccccc1C(=O)NC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3763495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STLIVDBKTZZSIE-XJYHXZFBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
716.8
MW (Da)
-0.91
ALogP
10
HBA
10
HBD
267.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.06 | 6.06 | 865.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.49 | 5.49 | 3231.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 14.0 | nM | 7.85 | Displacement of [3H]DAMGO from rat cortical MOR by liquid scintillation counting... | 26789491 |
| Delta-type opioid receptor | Ki | = | 865.0 | nM | 6.06 | Displacement of [3H]DPDPE from rat cortical DOR after 2.5 hrs by liquid scintill... | 26789491 |
| Kappa-type opioid receptor | Ki | = | 3231.0 | nM | 5.49 | Displacement of [3H]U69,593 from guinea pig KOR after 2 hrs by liquid scintillat... | 26789491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26789491 | 10.1021/acs.jmedchem.5b01899 | Unchecked | 2 |
| 26789491 | 10.1021/acs.jmedchem.5b01899 | Delta-type opioid receptor | 1 |
| 26789491 | 10.1021/acs.jmedchem.5b01899 | Kappa-type opioid receptor | 1 |
| 26789491 | 10.1021/acs.jmedchem.5b01899 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine