Compound Detail
CHEMBL4164032
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CO[C@H]1Cc2ccccc2C2(CCC(NCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)O1
Basic Information
| ChEMBL ID | CHEMBL4164032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGUVVOUFHNPTBQ-TXASTQJFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
6.68
ALogP
4
HBA
1
HBD
35.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.2 | 6.2 | 635.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 635.0 | nM | 6.2 | Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain co... | 30350997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30350997 | 10.1021/acs.jmedchem.8b01183 | Sigma non-opioid intracellular receptor 1 | 1 |
| 30350997 | 10.1021/acs.jmedchem.8b01183 | Sigma intracellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine