Compound Detail
CHEMBL2371016
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C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2371016 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | LHXYNKYCJVHHFO-YIBKTFNBSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
647.8
MW (Da)
2.72
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.54
IC50 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.01 | 6.01 | 973.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.47 | 5.47 | 3396.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 5.26 | 5.26 | 5520.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 18.2 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 2.91 | nM | 8.54 | Binding affinity towards human Opioid receptor delta 1 on NxG108CC15 (human neur... | 9857087 |
| Mu-type opioid receptor | Ki | = | 973.0 | nM | 6.01 | Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]... | 9857087 |
| Kappa-type opioid receptor | Ki | = | 3396.0 | nM | 5.47 | Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membra... | 9857087 |
| Cavia porcellus | IC50 | = | 5520.0 | nM | 5.26 | In vitro agonist activity in electrically stimulated guinea pig ileum. | 9857087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9857087 | 10.1021/jm981011u | Mu-type opioid receptor | 1 |
| 9857087 | 10.1021/jm981011u | Delta-type opioid receptor | 1 |
| 9857087 | 10.1021/jm981011u | Kappa-type opioid receptor | 1 |
| 9857087 | 10.1021/jm981011u | Cavia porcellus | 1 |
| 9857087 | 10.1021/jm981011u | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine