Compound Detail
CHEMBL5272689
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Basic Information
| ChEMBL ID | CHEMBL5272689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLNCDWOGRLAGPA-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
4.34
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.97 | 7.965 | 10.7 | 2 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.42 | 6.42 | 376.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 602.1 | mL.min-1.kg-1 | Homo sapiens |
| CL | 855.3 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.0002 | - | Homo sapiens |
| Fu | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 10.72 | nM | 7.97 | Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane | 36283180 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane | 36283180 |
| Sigma intracellular receptor 2 | Ki | = | 45.0 | nM | 7.35 | Displacement of [3H]DTG from sigma-2 receptor in HEK293 cell membrane assessed a... | 36283180 |
| D(3) dopamine receptor | Ki | = | 376.0 | nM | 6.42 | Displacement of [3H]N-methylspiperone from D3 receptor in HEK293 cell membrane a... | 36283180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36283180 | 10.1016/j.ejmech.2022.114840 | ADMET | 4 |
| 36283180 | 10.1016/j.ejmech.2022.114840 | Sigma non-opioid intracellular receptor 1 | 2 |
| 36283180 | 10.1016/j.ejmech.2022.114840 | D(4) dopamine receptor | 1 |
| 36283180 | 10.1016/j.ejmech.2022.114840 | Sigma intracellular receptor 2 | 1 |
| 36283180 | 10.1016/j.ejmech.2022.114840 | D(3) dopamine receptor | 1 |
| 36283180 | 10.1016/j.ejmech.2022.114840 | D(1B) dopamine receptor | 1 |
| 36283180 | 10.1016/j.ejmech.2022.114840 | D(1A) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine