Compound Detail
CHEMBL13786
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CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL13786 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YFGBQHOOROIVKG-FKBYEOEOSA-N |
14
Targets
33
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
-0.46
ALogP
8
HBA
7
HBD
199.9
PSA (Ų)
0.14
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 14 meas. best 8.96
IC50 11 meas. best 9.0
EC50 8 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 9.8 | 7.6567 | 0.2 | 3 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.99 | 8.4367 | 1.0 | 3 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.96 | 8.83 | 1.1 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.82 | 8.4133 | 1.5 | 3 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.16 | 8.16 | 6.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.14 | 8.14 | 7.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Mus musculus CHEMBL375 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Opioid receptor CHEMBL2094129 | IC50 | 7.75 | 7.14 | 18.0 | 3 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.7 | 7.63 | 20.0 | 2 |
| Opioid receptor, delta 1b CHEMBL4105711 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Nociceptin receptor CHEMBL5492 | Ki | 6.56 | 6.56 | 277.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 6.52 | 6.515 | 304.0 | 2 |
| Mu opioid receptor-like OR2 CHEMBL3611961 | Ki | 6.17 | 6.17 | 684.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.35 | 5.35 | 4467.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.3 | 4.3 | 49500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine