Compound Detail
CHEMBL302523
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CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL302523 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | OWKBKQWITFNVIC-ZJZGAYNASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
668.7
MW (Da)
0.66
ALogP
8
HBA
7
HBD
205.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.5 | nM | 9.3 | Compound was evaluated for its binding affinity against enkephalin mu receptor u... | - |
| Delta-type opioid receptor | IC50 | = | 2.0 | nM | 8.7 | Compound was evaluated for its binding affinity against enkephalin delta recepto... | - |
| Kappa-type opioid receptor | IC50 | = | 400.0 | nM | 6.4 | Compound was evaluated for its binding affinity against enkephalin kappa recepto... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81068-4 | Mus musculus | 1 |
| - | 10.1016/S0960-894X(01)81068-4 | Mu-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(01)81068-4 | Delta-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(01)81068-4 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine