Compound Detail
CHEMBL3084360
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COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1[C@@H]2CC[C@H]1C[C@@](O)(c1ccc(Cl)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL3084360 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTXWKGLTAQEMIN-XXRARGTQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
426.0
MW (Da)
4.29
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.23 | 7.23 | 58.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 44.0 | nM | 7.36 | Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain m... | 21476493 |
| Unchecked | Ki | = | 58.3 | nM | 7.23 | Displacement of [3H]DTG from sigma 2 receptor in guinea pig brain membranes afte... | 21476493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21476493 | 10.1021/jm200144j | Unchecked | 2 |
| 21476493 | 10.1021/jm200144j | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine