Compound Detail
CHEMBL4553471
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COc1cc(S(C)(=O)=O)ccc1NC(=O)c1ccc2c(c1)C(=O)c1c(NCCCN(C)C)ccc(NCCCN(C)C)c1C2=O
Basic Information
| ChEMBL ID | CHEMBL4553471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNOQJUJWFXMLFU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
635.8
MW (Da)
3.85
ALogP
10
HBA
3
HBD
137.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 2-beta CHEMBL3396 | IC50 | 5.97 | 5.97 | 1060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 2-beta | IC50 | = | 1060.0 | nM | 5.97 | Poison activity at recombinant human topoisomerase 2beta using pBR322 plasmid as... | 29870668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29870668 | 10.1021/acs.jmedchem.7b01202 | DNA topoisomerase 2-beta | 1 |
Data from ChEMBL 36 via Core Engine