Compound Detail
CHEMBL4778965
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Basic Information
| ChEMBL ID | CHEMBL4778965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMZWFZCMJHXONE-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
3.68
ALogP
8
HBA
0
HBD
75.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.09
Ki 2 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 6.02 | 6.02 | 956.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 5.5 | 5.5 | 3192.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.09 | 5.015 | 8090.0 | 2 |
| MCF-10A CHEMBL614321 | IC50 | 5.01 | 4.965 | 9770.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 956.0 | nM | 6.02 | Displacement of [125I]-RHM-4 from sigma 2 receptor in rat liver membranes after ... | 33049607 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 3192.0 | nM | 5.5 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... | 33049607 |
| MCF7 | IC50 | = | 8090.0 | nM | 5.09 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 33049607 |
| MCF-10A | IC50 | = | 9770.0 | nM | 5.01 | Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability... | 33049607 |
| MCF7 | IC50 | = | 11450.0 | nM | 4.94 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 33049607 |
| MCF-10A | IC50 | = | 11910.0 | nM | 4.92 | Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability... | 33049607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33049607 | 10.1016/j.ejmech.2020.112906 | MCF7 | 3 |
| 33049607 | 10.1016/j.ejmech.2020.112906 | MCF-10A | 2 |
| 33049607 | 10.1016/j.ejmech.2020.112906 | KYSE-140 | 1 |
| 33049607 | 10.1016/j.ejmech.2020.112906 | MDA-MB-231 | 1 |
| 33049607 | 10.1016/j.ejmech.2020.112906 | Unchecked | 1 |
| 33049607 | 10.1016/j.ejmech.2020.112906 | Sigma intracellular receptor 2 | 1 |
| 33049607 | 10.1016/j.ejmech.2020.112906 | Sigma non-opioid intracellular receptor 1 | 1 |
| 33049607 | 10.1016/j.ejmech.2020.112906 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine