Compound Detail
CHEMBL538456
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL538456 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MJFVZGPGHHUVND-NSGJQZOKSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
3.21
ALogP
7
HBA
5
HBD
167.4
PSA (Ų)
0.13
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.8
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.31 | 9.31 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.4 | 7.4 | 39.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.16 | nM | 9.8 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 19642675 |
| Delta-type opioid receptor | Ki | = | 0.49 | nM | 9.31 | Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley ra... | 19642675 |
| Mu-type opioid receptor | IC50 | = | 39.7 | nM | 7.4 | 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