Compound Detail
CHEMBL4169811
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H]1Cc2ccc3ccccc3c2CN(CC(N)=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL4169811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YORAQSHAPRUNHY-LROUJFHJSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
1.09
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | IC50 | 8.75 | 8.75 | 1.8 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.78 | 6.78 | 167.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 2.88 | nM | Cavia porcellus |
| Ke | 306.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 1.78 | nM | 8.75 | Displacement of [125I]-DAMGO from mouse FLAG-tagged Mu-type opioid receptor expr... | 29152051 |
| Delta-type opioid receptor | IC50 | = | 167.0 | nM | 6.78 | Displacement of [125I]-Deltorphin II from mouse FLAG-tagged delta-type opioid re... | 29152051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29152051 | 10.1021/acsmedchemlett.7b00347 | Delta-type opioid receptor | 2 |
| 29152051 | 10.1021/acsmedchemlett.7b00347 | Mu-type opioid receptor | 2 |
| 29152051 | 10.1021/acsmedchemlett.7b00347 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine