Compound Detail
CHEMBL3984952
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Basic Information
| ChEMBL ID | CHEMBL3984952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMRDSKZJHMVPGI-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
459.7
MW (Da)
6.02
ALogP
5
HBA
2
HBD
76.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 8.11 | 8.11 | 7.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.88 | 6.875 | 133.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 7.7 | nM | 8.11 | Displacement of [H3]DTG from sigma 2 receptor (unknown origin) by competition bi... | 36202063 |
| Unchecked | Ki | = | 19.0 | nM | 7.72 | Binding affinity to sigma 2 receptor (unknown origin) | 27614411 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 133.0 | nM | 6.88 | Binding affinity to sigma 1 receptor (unknown origin) | 27614411 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 134.0 | nM | 6.87 | Displacement of [H3]DTG from sigma 1 receptor (unknown origin) by competition bi... | 36202063 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27614411 | 10.1016/j.ejmech.2016.08.067 | Sigma non-opioid intracellular receptor 1 | 1 |
| 27614411 | 10.1016/j.ejmech.2016.08.067 | Unchecked | 1 |
| 36202063 | 10.1016/j.bmc.2022.117032 | Sigma non-opioid intracellular receptor 1 | 1 |
| 36202063 | 10.1016/j.bmc.2022.117032 | Sigma intracellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine