Compound Detail
CHEMBL450263
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2n1C
Basic Information
| ChEMBL ID | CHEMBL450263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFKPEXYNTQLONY-MPYJOUPCSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
569.7
MW (Da)
3.05
ALogP
7
HBA
4
HBD
150.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.23
IC50 1 meas. best 5.54
Kd 1 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 10.23 | 10.23 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 9.9 | 9.9 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.23 | 8.23 | 5.9 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.54 | 5.54 | 2886.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.059 | nM | 10.23 | Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat... | 18680274 |
| Delta-type opioid receptor | Kd | = | 0.1259 | nM | 9.9 | Antagonist activity at delta opioid receptor in mouse vas deferens assessed as e... | 18680274 |
| Mu-type opioid receptor | Ki | = | 5.93 | nM | 8.23 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 18680274 |
| Delta-type opioid receptor | IC50 | = | 2886.0 | nM | 5.54 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 18680274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18680274 | 10.1021/jm800587e | Mus musculus | 8 |
| 18680274 | 10.1021/jm800587e | Delta-type opioid receptor | 3 |
| 18680274 | 10.1021/jm800587e | Mu-type opioid receptor | 1 |
| 18680274 | 10.1021/jm800587e | Unchecked | 1 |
| 18680274 | 10.1021/jm800587e | Plasma | 1 |
| 18680274 | 10.1021/jm800587e | Brain | 1 |
Data from ChEMBL 36 via Core Engine