Compound Detail
CHEMBL4169404
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COc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(C)=O)C(=O)n3c(C)nc(=S)n32)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4169404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XINFWQQMQWFFKT-IDUWFGFVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
652.3
MW (Da)
5.19
ALogP
11
HBA
0
HBD
106.2
PSA (Ų)
0.16
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 2-beta CHEMBL3396 | IC50 | 6.96 | 6.96 | 110.5 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.51 | 5.51 | 3070.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.23 | 4.23 | 58720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 2-beta | IC50 | = | 110.45 | nM | 6.96 | Inhibition of human DNA topoisomerase 2beta after 2 hrs by ELISA | 30025350 |
| MCF7 | IC50 | = | 3070.0 | nM | 5.51 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 30025350 |
| Unchecked | IC50 | = | 58720.0 | nM | 4.23 | Antiproliferative activity against human Hs 371.T cells after 48 hrs by MTT assa... | 30025350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30025350 | 10.1016/j.ejmech.2018.07.003 | MCF7 | 10 |
| 30025350 | 10.1016/j.ejmech.2018.07.003 | Unchecked | 2 |
| 30025350 | 10.1016/j.ejmech.2018.07.003 | DNA topoisomerase 2-beta | 1 |
Data from ChEMBL 36 via Core Engine