Compound Detail
CHEMBL4441396
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Basic Information
| ChEMBL ID | CHEMBL4441396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJQZEAWBIPLGIA-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
338.9
MW (Da)
4.37
ALogP
4
HBA
0
HBD
25.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.11
IC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 9.11 | 9.11 | 0.8 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 8.12 | 8.12 | 7.6 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.55 | 4.55 | 27830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.78 | nM | 9.11 | Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain me... | 31042618 |
| Sigma intracellular receptor 2 | Ki | = | 7.61 | nM | 8.12 | Displacement of [3H]-DTG from sigma2 receptor (unknown origin) incubated for 120... | 31042618 |
| MCF7 | IC50 | = | 27830.0 | nM | 4.55 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 31042618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31042618 | 10.1016/j.ejmech.2019.04.056 | MCF7 | 2 |
| 31042618 | 10.1016/j.ejmech.2019.04.056 | Mus musculus | 2 |
| 31042618 | 10.1016/j.ejmech.2019.04.056 | Sigma non-opioid intracellular receptor 1 | 1 |
| 31042618 | 10.1016/j.ejmech.2019.04.056 | Sigma intracellular receptor 2 | 1 |
| 31042618 | 10.1016/j.ejmech.2019.04.056 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine