Compound Detail
CHEMBL4090898
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Basic Information
| ChEMBL ID | CHEMBL4090898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQGXMAVVQJXVAC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
2.52
ALogP
5
HBA
1
HBD
75.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 5.31 | 5.31 | 4880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 170.0 | nM | 6.77 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 28342691 |
| HeLa | IC50 | = | 270.0 | nM | 6.57 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 28342691 |
| DNA topoisomerase 2-alpha | IC50 | = | 4880.0 | nM | 5.31 | Inhibition of human topoisomerase 2alpha-mediated kinetoplast DNA decatenation a... | 28342691 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28342691 | 10.1016/j.bmc.2017.03.019 | Unchecked | 5 |
| 28342691 | 10.1016/j.bmc.2017.03.019 | DNA topoisomerase 2-alpha | 1 |
| 28342691 | 10.1016/j.bmc.2017.03.019 | HeLa | 1 |
| 28342691 | 10.1016/j.bmc.2017.03.019 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine