Compound Detail
CHEMBL60936
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CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@](C)(CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL60936 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YQDDALASDIGIHO-NULUGNBJSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
599.7
MW (Da)
-0.41
ALogP
8
HBA
8
HBD
220.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | IC50 | 10.15 | 9.775 | 0.1 | 2 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 0.071 | nM | 10.15 | Inhibitory activity against forskolin-stimulated cAMP production in chinese hams... | 9873480 |
| Delta-type opioid receptor | IC50 | = | 0.4 | nM | 9.4 | Binding affinity against rat Opioid receptor delta 1 expressed in CHO cells dete... | 9873480 |
| Mu-type opioid receptor | IC50 | = | 6.3 | nM | 8.2 | Binding affinity against rat mu-opioid receptor expressed in CHO cells by compet... | 9873480 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873480 | 10.1016/s0960-894x(98)00349-7 | Delta-type opioid receptor | 2 |
| 9873480 | 10.1016/s0960-894x(98)00349-7 | Mu-type opioid receptor | 1 |
| 9873480 | 10.1016/s0960-894x(98)00349-7 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine