Compound Detail
CHEMBL4160802
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COc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(C)=O)C(=O)NN2C(N)=S)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4160802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZLHGKHTWPVOIH-UUASQNMZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
628.3
MW (Da)
3.54
ALogP
8
HBA
2
HBD
124.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 2-beta CHEMBL3396 | IC50 | 7.5 | 7.5 | 31.7 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.21 | 4.21 | 61320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 2-beta | IC50 | = | 31.68 | nM | 7.5 | Inhibition of human DNA topoisomerase 2beta after 2 hrs by ELISA | 30025350 |
| MCF7 | IC50 | = | 360.0 | nM | 6.44 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 30025350 |
| Unchecked | IC50 | = | 61320.0 | nM | 4.21 | 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 | 17 |
| 30025350 | 10.1016/j.ejmech.2018.07.003 | Unchecked | 2 |
| 30025350 | 10.1016/j.ejmech.2018.07.003 | DNA topoisomerase 2-beta | 2 |
Data from ChEMBL 36 via Core Engine