Compound Detail
CHEMBL339089
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CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL339089 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YYWLKPQNTXSHKT-FFIZALLVSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
857.0
MW (Da)
-0.21
ALogP
10
HBA
9
HBD
292.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.19
IC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.64 | 7.64 | 22.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.04 | 5.04 | 9230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 6.49 | nM | 8.19 | Inhibition of [3H]- ]DSLET binding to Opioid receptor delta 1 from rat brain mem... | 1331451 |
| Delta-type opioid receptor | IC50 | = | 22.8 | nM | 7.64 | Inhibition of electrically evoked contractions in mouse vas deferens | 1331451 |
| Mu-type opioid receptor | Ki | = | 9230.0 | nM | 5.04 | Inhibition of [3H]- ]DAMGO binding to Opioid receptor mu 1 from rat brain membra... | 1331451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1331451 | 10.1021/jm00099a025 | Mu-type opioid receptor | 4 |
| 1331451 | 10.1021/jm00099a025 | Delta-type opioid receptor | 4 |
| 1331451 | 10.1021/jm00099a025 | Opioid receptors; mu & delta | 1 |
| 1331451 | 10.1021/jm00099a025 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine