Compound Detail
CHEMBL570529
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Basic Information
| ChEMBL ID | CHEMBL570529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXWUBELNNSQYSV-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
3.93
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.18
IC50 1 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 10.18 | 10.18 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.76 | 6.76 | 173.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.06607 | nM | 10.18 | Displacement of [3H](+)-pentazocine from sigma1 receptor in human Jurkat cell me... | 20067271 |
| Unchecked | Ki | = | 173.78 | nM | 6.76 | Displacement of [3H]DTG from sigma2 receptor in rat cerebral cortex cell membran... | 20067271 |
| Unchecked | IC50 | = | 7500.0 | nM | 5.12 | Antagonist activity at sigma2 receptor in guinea pig ileum longitudinal muscle a... | 20067271 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20067271 | 10.1021/jm901542q | MCF7 | 5 |
| 20067271 | 10.1021/jm901542q | Unchecked | 3 |
| 20067271 | 10.1021/jm901542q | Molecular identity unknown | 3 |
| 20067271 | 10.1021/jm901542q | NON-PROTEIN TARGET | 2 |
| 20067271 | 10.1021/jm901542q | Sigma non-opioid intracellular receptor 1 | 1 |
| 20067271 | 10.1021/jm901542q | NCI/ADR-RES | 1 |
Data from ChEMBL 36 via Core Engine