Compound Detail
CHEMBL355178
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Cc1cccc(C)c1C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL355178 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | OJIZXSLNRWQEAY-UCDZOKANSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
830.9
MW (Da)
-1.39
ALogP
11
HBA
10
HBD
295.6
PSA (Ų)
0.07
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Ki 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.34 | 7.34 | 45.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 1.21 | nM | 8.92 | In vitro biological activity by electrically induced smooth muscle contractions ... | 11958984 |
| Delta-type opioid receptor | IC50 | = | 4.62 | nM | 8.34 | In vitro biological activity by electrically induced smooth muscle contractions ... | 11958984 |
| Delta-type opioid receptor | Ki | = | 45.7 | nM | 7.34 | Binding affinity against Opioid receptor delta 1 using [3H]DT in rat brain synap... | 11958984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11958984 | 10.1016/s0960-894x(02)00035-5 | Delta-type opioid receptor | 3 |
| 11958984 | 10.1016/s0960-894x(02)00035-5 | Mu-type opioid receptor | 2 |
| 11958984 | 10.1016/s0960-894x(02)00035-5 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine