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Compound Detail

CHEMBL4858591

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CS(=O)(=O)Oc1cccc2c1C(=O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858591
Phase Preclinical
Structure Type MOL
InChI Key KHSWWYJBYWBWTJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

252.2
MW (Da)
0.96
ALogP
5
HBA
0
HBD
77.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8O5S
MW 252.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.34

Activity Summary

IC50 2 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.63 4.63 23550.0 1
KB
CHEMBL398
 IC50 4.57 4.57 27120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 23550.0 nM 4.63 Cytotoxicity against human HeLa cells 33766765
KB IC50 = 27120.0 nM 4.57 Cytotoxicity against human KB cells 33766765

Literature References

PubMed DOI Target Context # Activities
33766765 10.1016/j.bmcl.2021.127976 KB 1
33766765 10.1016/j.bmcl.2021.127976 HeLa 1
33766765 10.1016/j.bmcl.2021.127976 No relevant target 1
33766765 10.1016/j.bmcl.2021.127976 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine