Compound Detail
CHEMBL3822676
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CCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3822676 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XMQDSJQOQLDSQQ-BPXGVECKSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
653.8
MW (Da)
-0.29
ALogP
8
HBA
10
HBD
264.6
PSA (Ų)
0.05
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.44
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.24 | 7.24 | 58.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.24 | 6.24 | 573.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.367 | nM | 9.44 | Displacement of [3H]DAMGO from mu-type opioid receptor in rat brain membranes in... | 27301366 |
| Mu-type opioid receptor | IC50 | = | 14.0 | nM | 7.85 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 27301366 |
| Kappa-type opioid receptor | Ki | = | 58.1 | nM | 7.24 | Displacement of [3H]U69,593 from kappa-type opioid receptor in guniea pig brain ... | 27301366 |
| Delta-type opioid receptor | IC50 | = | 137.0 | nM | 6.86 | Agonist activity at delta opioid receptor in albino mouse vas deferens assessed ... | 27301366 |
| Delta-type opioid receptor | Ki | = | 573.0 | nM | 6.24 | Displacement of [3H]DSLET from delta-type opioid receptor in rat brain membranes... | 27301366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27301366 | 10.1016/j.bmcl.2016.06.003 | Delta-type opioid receptor | 2 |
| 27301366 | 10.1016/j.bmcl.2016.06.003 | Mu-type opioid receptor | 2 |
| 27301366 | 10.1016/j.bmcl.2016.06.003 | Unchecked | 2 |
| 27301366 | 10.1016/j.bmcl.2016.06.003 | Kappa-type opioid receptor | 1 |
| 27301366 | 10.1016/j.bmcl.2016.06.003 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine