Compound Detail
CHEMBL4172196
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COc1cc(C(=O)N/C(=C/c2cc(Br)cc(Br)c2OC(C)=O)C(=O)NNC(N)=S)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4172196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVYOIXCLKHDQMF-GIDUJCDVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
646.3
MW (Da)
2.80
ALogP
8
HBA
4
HBD
150.2
PSA (Ų)
0.11
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 2-beta CHEMBL3396 | IC50 | 7.09 | 7.09 | 81.4 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.54 | 5.54 | 2850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 2-beta | IC50 | = | 81.42 | nM | 7.09 | Inhibition of human DNA topoisomerase 2beta after 2 hrs by ELISA | 30025350 |
| MCF7 | IC50 | = | 2850.0 | nM | 5.54 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 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