Compound Detail
CHEMBL583066
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NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL583066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZEWGAHUIUQCHU-MYHRABSESA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
692.9
MW (Da)
0.61
ALogP
9
HBA
7
HBD
205.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 10.8 | 10.8 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 10.8 | 10.8 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.6 | 8.6 | 2.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.016 | nM | 10.8 | Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C... | 19788201 |
| Mu-type opioid receptor | Ki | = | 0.016 | nM | 10.8 | Binding affinity at mu opioid receptor (unknown origin) | 26656913 |
| Delta-type opioid receptor | Ki | = | 1.8 | nM | 8.74 | Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in ra... | 19788201 |
| Delta-type opioid receptor | Ki | = | 1.8 | nM | 8.74 | Binding affinity at delta opioid receptor (unknown origin) | 26656913 |
| Kappa-type opioid receptor | Ki | = | 2.5 | nM | 8.6 | Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... | 19788201 |
| Kappa-type opioid receptor | Ki | = | 2.5 | nM | 8.6 | Binding affinity to kappa opioid receptor (unknown origin) | 26656913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19788201 | 10.1021/jm9007483 | Kappa-type opioid receptor | 2 |
| 19788201 | 10.1021/jm9007483 | Delta-type opioid receptor | 2 |
| 19788201 | 10.1021/jm9007483 | Mu-type opioid receptor | 2 |
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Kappa-type opioid receptor | 1 |
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Delta-type opioid receptor | 1 |
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine