Compound Detail
CHEMBL14835
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Basic Information
| ChEMBL ID | CHEMBL14835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYSXPMOVLAPQGH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
304.4
MW (Da)
2.75
ALogP
5
HBA
0
HBD
42.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 6.94 | 6.94 | 116.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.24 | 6.24 | 571.0 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 6.04 | 6.04 | 919.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.32 | 5.32 | 4787.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 116.0 | nM | 6.94 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes | 23867168 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 571.0 | nM | 6.24 | The compound was tested for the affinity on sigma 1 receptor using [3H]- pentazo... | 9544213 |
| Sigma 2 receptor | Ki | = | 919.0 | nM | 6.04 | Affinity on sigma 2 receptor using [3H]- DTG as radioligand | 9544213 |
| Unchecked | Ki | = | 4787.0 | nM | 5.32 | Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes | 23867168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9544213 | 10.1021/jm970682+ | Mus musculus | 7 |
| 9544213 | 10.1021/jm970682+ | ADMET | 4 |
| 9544213 | 10.1021/jm970682+ | Sigma non-opioid intracellular receptor 1 | 2 |
| 9544213 | 10.1021/jm970682+ | Rattus norvegicus | 2 |
| 23867168 | 10.1016/j.bmcl.2013.06.032 | Unchecked | 2 |
| 9544213 | 10.1021/jm970682+ | Sigma 2 receptor | 1 |
| 23867168 | 10.1016/j.bmcl.2013.06.032 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine