Compound Detail
CHEMBL403325
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C[C@H]1CN(CCC(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
Basic Information
| ChEMBL ID | CHEMBL403325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJYUIXQWAGWQFA-FPDDQMOCSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
3.58
ALogP
4
HBA
3
HBD
89.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.24
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.44 | 6.44 | 360.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.16 | 6.16 | 690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 10.0 | nM | 8.0 | Antagonist activity at human cloned mu opioid receptor assessed as inhibition of... | 18313920 |
| Mu-type opioid receptor | Ki | = | 58.0 | nM | 7.24 | Displacement of [3H]diprenorphine from human cloned mu opioid receptor | 18313920 |
| Delta-type opioid receptor | Ki | = | 360.0 | nM | 6.44 | Displacement of [3H]diprenorphine from human cloned delta opioid receptor | 18313920 |
| Kappa-type opioid receptor | Ki | = | 690.0 | nM | 6.16 | Displacement of [3H]diprenorphine from human cloned kappa opioid receptor | 18313920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18313920 | 10.1016/j.bmcl.2008.01.106 | Mu-type opioid receptor | 2 |
| 18313920 | 10.1016/j.bmcl.2008.01.106 | Unchecked | 2 |
| 18313920 | 10.1016/j.bmcl.2008.01.106 | Kappa-type opioid receptor | 1 |
| 18313920 | 10.1016/j.bmcl.2008.01.106 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine