Compound Detail
CHEMBL557346
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)OC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)c1nc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL557346 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | LADAJPWUCQHGHY-FMYROPPKSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
2.64
ALogP
8
HBA
4
HBD
167.7
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.46
IC50 1 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 10.46 | 10.46 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 10.11 | 10.11 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.035 | nM | 10.46 | Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley ra... | 19642675 |
| Mu-type opioid receptor | Ki | = | 0.077 | nM | 10.11 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 19642675 |
| Mu-type opioid receptor | IC50 | = | 7.84 | nM | 8.11 | 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 | 3 |
| 19642675 | 10.1021/jm900686q | Mu-type opioid receptor | 2 |
| 19642675 | 10.1021/jm900686q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine