Compound Detail
CHEMBL4554850
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Basic Information
| ChEMBL ID | CHEMBL4554850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBTOXXDFQOHTRO-NKFKGCMQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
2.79
ALogP
6
HBA
1
HBD
64.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 7.6 | 7.59 | 25.1 | 2 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.83 | 6.83 | 148.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 25.12 | nM | 7.6 | Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... | 30737135 |
| Sigma intracellular receptor 2 | Ki | = | 26.0 | nM | 7.58 | Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... | 30737135 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 148.0 | nM | 6.83 | Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... | 30737135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30737135 | 10.1016/j.bmc.2019.01.035 | Sigma intracellular receptor 2 | 2 |
| 30737135 | 10.1016/j.bmc.2019.01.035 | Sigma non-opioid intracellular receptor 1 | 1 |
| 30737135 | 10.1016/j.bmc.2019.01.035 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine