Compound Detail
CHEMBL2315358
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CN(CCC[C@]1(O)[C@H]2CCN(CCF)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1.Cl
Basic Information
| ChEMBL ID | CHEMBL2315358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAUJAXGERZUGPI-ANGYDEQASA-N |
| Parent Compound | CHEMBL2365391 |
| Active Moiety | CHEMBL2365391 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
3.06
ALogP
6
HBA
3
HBD
97.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.29
EC50 1 meas. best 8.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.29 | 9.29 | 0.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.65 | 8.65 | 2.2 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 8.08 | 8.08 | 8.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.507 | nM | 9.29 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum a... | 23200250 |
| Kappa-type opioid receptor | EC50 | = | 2.231 | nM | 8.65 | Agonist activity at human recombinant kappa opioid receptor expressed in CHO cel... | 23200250 |
| Mu-type opioid receptor | Ki | = | 8.394 | nM | 8.08 | Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes... | 23200250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23200250 | 10.1016/j.bmcl.2012.10.100 | Kappa-type opioid receptor | 3 |
| 23200250 | 10.1016/j.bmcl.2012.10.100 | Unchecked | 1 |
| 23200250 | 10.1016/j.bmcl.2012.10.100 | Delta-type opioid receptor | 1 |
| 23200250 | 10.1016/j.bmcl.2012.10.100 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine