Compound Detail
CHEMBL362458
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CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(N(CC(=O)O)CC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL362458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHMUYMXYLKCHNV-JOCHJYFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
521.5
MW (Da)
3.52
ALogP
5
HBA
2
HBD
101.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2300.0 | nM | 5.64 | Displacement of bound [3H]diprenorphine from membranes expressing cloned human k... | 15686919 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686919 | 10.1016/j.bmcl.2004.12.018 | Kappa-type opioid receptor | 1 |
| 15686919 | 10.1016/j.bmcl.2004.12.018 | Opioid receptors; mu & kappa | 1 |
| 15686919 | 10.1016/j.bmcl.2004.12.018 | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine