Compound Detail
CHEMBL45535
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O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(OC(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL45535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLSKUOPIXBSZLD-SFHVURJKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
480.4
MW (Da)
3.62
ALogP
7
HBA
1
HBD
80.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1.0 | nM | 9.0 | Binding affinity against the sigma receptor from guinea pig brain using the radi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80443-1 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine