Compound Detail
CHEMBL3883611
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Basic Information
| ChEMBL ID | CHEMBL3883611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPHZZINXXQJVGW-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
4.08
ALogP
5
HBA
1
HBD
53.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.24
IC50 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.24 | 5.8925 | 570.0 | 4 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.8 | 5.715 | 1600.0 | 2 |
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 5.29 | 5.29 | 5140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 570.0 | nM | 6.24 | Inhibition of thiazole orange binding to pu27 G-quadruplex DNA (unknown origin) ... | 27521587 |
| Unchecked | EC50 | = | 830.0 | nM | 6.08 | Inhibition of thiazole orange binding to cKit G-quadruplex DNA (unknown origin) ... | 27521587 |
| Unchecked | EC50 | = | 1260.0 | nM | 5.9 | Inhibition of thiazole orange binding to duplex DNA (unknown origin) by fluoresc... | 27521587 |
| NON-PROTEIN TARGET | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 27521587 |
| NON-PROTEIN TARGET | IC50 | = | 2320.0 | nM | 5.63 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 27521587 |
| Unchecked | EC50 | = | 4480.0 | nM | 5.35 | Inhibition of thiazole orange binding to human telomeric sequence G-quadruplex D... | 27521587 |
| DNA topoisomerase 2-alpha | IC50 | = | 5140.0 | nM | 5.29 | Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplas... | 27521587 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27521587 | 10.1016/j.ejmech.2016.07.063 | Unchecked | 10 |
| 27521587 | 10.1016/j.ejmech.2016.07.063 | NON-PROTEIN TARGET | 2 |
| 27521587 | 10.1016/j.ejmech.2016.07.063 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine