Compound Detail
CHEMBL3233196
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Cc1cc(C)c(C[C@H](NC(=O)[C@H](Cc2c(C)cc(C)cc2C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(N)=O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL3233196 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PWXLLCXDDUKGRD-ZYADHFCISA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
683.9
MW (Da)
3.66
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.33
IC50 1 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.33 | 9.33 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.79 | 8.79 | 1.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.47 | nM | 9.33 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 24613457 |
| Delta-type opioid receptor | Ki | = | 1.63 | nM | 8.79 | Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley ra... | 24613457 |
| Mu-type opioid receptor | IC50 | = | 9.28 | nM | 8.03 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 24613457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24613457 | 10.1016/j.bmc.2014.02.015 | Delta-type opioid receptor | 6 |
| 24613457 | 10.1016/j.bmc.2014.02.015 | Mu-type opioid receptor | 4 |
| 24613457 | 10.1016/j.bmc.2014.02.015 | Kappa-type opioid receptor | 2 |
| 24613457 | 10.1016/j.bmc.2014.02.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine