Compound Detail
CHEMBL554625
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N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL554625 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | RZICAEFRILRWER-NAYUSWPISA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
3.70
ALogP
6
HBA
4
HBD
141.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.34
IC50 1 meas. best 6.4
Kd 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 9.34 | 9.34 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 8.6 | 8.6 | 2.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.7 | 7.7 | 20.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.4 | 6.4 | 398.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.457 | nM | 9.34 | Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley ra... | 19642675 |
| Delta-type opioid receptor | Kd | = | 2.512 | nM | 8.6 | Antagonist activity against delta opioid receptor in mouse vas deferens assessed... | 19642675 |
| Mu-type opioid receptor | Ki | = | 20.2 | nM | 7.7 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 19642675 |
| Mu-type opioid receptor | IC50 | = | 398.0 | nM | 6.4 | Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle... | 19642675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19642675 | 10.1021/jm900686q | Delta-type opioid receptor | 2 |
| 19642675 | 10.1021/jm900686q | Mu-type opioid receptor | 2 |
| 19642675 | 10.1021/jm900686q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine