Compound Detail
CHEMBL3764556
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N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3764556 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WDUKUTHLCMMDRN-DGEZQFQFSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
697.8
MW (Da)
0.81
ALogP
8
HBA
9
HBD
227.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
IC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.0 | 7.0 | 99.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.09 | 5.09 | 8160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.99 | nM | 8.7 | Displacement of [3H]DAMGO from rat cortical MOR by liquid scintillation counting... | 26789491 |
| Mu-type opioid receptor | IC50 | = | 24.0 | nM | 7.62 | Agonist activity at human MOR expressed in CHO cells assessed as induction of me... | 26789491 |
| Delta-type opioid receptor | Ki | = | 99.0 | nM | 7.0 | Displacement of [3H]DPDPE from rat cortical DOR after 2.5 hrs by liquid scintill... | 26789491 |
| Kappa-type opioid receptor | Ki | = | 8160.0 | nM | 5.09 | 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 | Mu-type opioid receptor | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine