Compound Detail
CHEMBL4074931
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NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@H]2C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL4074931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITBMGSDEHHUOLN-IXSXPGEMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
663.8
MW (Da)
-0.48
ALogP
8
HBA
7
HBD
226.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.3 | 7.3 | 49.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.17 | 5.17 | 6717.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 3.16 | nM | 8.5 | Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in... | 28318893 |
| Delta-type opioid receptor | Ki | = | 49.6 | nM | 7.3 | Displacement of [3H]deltorphin-2 from recombinant human delta opioid receptor ex... | 28318893 |
| Kappa-type opioid receptor | Ki | = | 6717.0 | nM | 5.17 | Displacement of [3H]U-69593 from recombinant human kappa opioid receptor express... | 28318893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28318893 | 10.1016/j.bmc.2017.02.057 | Mu-type opioid receptor | 1 |
| 28318893 | 10.1016/j.bmc.2017.02.057 | Delta-type opioid receptor | 1 |
| 28318893 | 10.1016/j.bmc.2017.02.057 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine