Compound Detail
CHEMBL4172559
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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL4172559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFSKEMNZFARJEG-UAOJZALGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
-0.68
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.46 | 7.46 | 34.4 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.33 | 7.33 | 47.1 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.3 | 7.3 | 50.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 15.8 | nM | 7.8 | Displacement of [3H][Ile5,6]-deltorphin II from delta-type opioid receptor in Sp... | 29152051 |
| Mu-type opioid receptor | IC50 | = | 34.4 | nM | 7.46 | Displacement of [3H]naloxone from Mu-type opioid receptor in Sprague-Dawley rat ... | 29152051 |
| Delta-type opioid receptor | IC50 | = | 47.1 | nM | 7.33 | Agonist activity at delta-type opioid receptor in mouse vas deferens assessed as... | 29152051 |
| Mu-type opioid receptor | IC50 | = | 50.4 | nM | 7.3 | Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio... | 29152051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29152051 | 10.1021/acsmedchemlett.7b00347 | Mu-type opioid receptor | 2 |
| 29152051 | 10.1021/acsmedchemlett.7b00347 | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine