Compound Detail
CHEMBL3581009
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C#CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL3581009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMFORDZLPNJVBB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
4.54
ALogP
5
HBA
2
HBD
73.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 4.59 | 4.59 | 25410.0 | 1 |
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 4.29 | 4.29 | 51600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of Escherichia coli DNA topoisomerase-1 using supercoiled pBAD-GFPuv ... | 25083189 |
| DNA topoisomerase 1 | IC50 | = | 25410.0 | nM | 4.59 | Inhibition of human DNA topoisomerase-1 using supercoiled pBAD-GFPuv plasmid DNA... | 25083189 |
| DNA topoisomerase 2-alpha | IC50 | = | 51600.0 | nM | 4.29 | Inhibition of human DNA topoisomerase-2 using supercoiled pBAD-GFPuv plasmid DNA... | 25083189 |
Literature References
Data from ChEMBL 36 via Core Engine