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Compound Detail

CHEMBL325543

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CC(=O)OCc1cc(Nc2c3ccccc3nc3ccccc23)cc(NS(C)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325543
Phase Preclinical
Structure Type MOL
InChI Key ACBBBWNWACUCRW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.57
ALogP
6
HBA
2
HBD
97.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O4S
MW 435.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA topoisomerase II
CHEMBL2094255
 IC50 7.2 7.2 63.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA topoisomerase II IC50 = 63.0 nM 7.2 In vitro 50% inhibition of topoisomerase II mediated k-DNA decatenation 7650675

Literature References

PubMed DOI Target Context # Activities
7650675 10.1021/jm00017a006 DNA topoisomerase II 1

Data from ChEMBL 36 via Core Engine