Compound Detail
CHEMBL2372310
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CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL2372310 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SLRIOOLBTDCCPO-OLAIZJASSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
890.8
MW (Da)
1.67
ALogP
10
HBA
8
HBD
229.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 0.3 | nM | 9.52 | Inhibitory concentration against delta opioid receptor of electrically induced s... | 8289188 |
| Delta-type opioid receptor | IC50 | = | 1.2 | nM | 8.92 | Binding affinity towards delta opioid receptor was determined in rat brain using... | 8289188 |
| Mu-type opioid receptor | IC50 | = | 640.0 | nM | 6.19 | Inhibitory concentration against electrically evoked contractions of guinea pig ... | 8289188 |
| Mu-type opioid receptor | IC50 | = | 1600.0 | nM | 5.8 | Binding affinity towards mu opioid receptor was determined in rat brain using [3... | 8289188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8289188 | 10.1021/jm00027a018 | Delta-type opioid receptor | 2 |
| 8289188 | 10.1021/jm00027a018 | Mu-type opioid receptor | 2 |
| 8289188 | 10.1021/jm00027a018 | Opioid receptors; mu & delta | 1 |
| 8289188 | 10.1021/jm00027a018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine