Compound Detail
CHEMBL407250
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COc1ccc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC2(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL407250 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KWZVQZYBWLFLOA-TWVZQSRDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
659.8
MW (Da)
1.42
ALogP
9
HBA
6
HBD
188.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 230.0 | nM | 6.64 | Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPD... | 9822547 |
| Mu-type opioid receptor | IC50 | = | 11000.0 | nM | 4.96 | Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as r... | 9822547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9822547 | 10.1021/jm980374r | Mu-type opioid receptor | 1 |
| 9822547 | 10.1021/jm980374r | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine