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Compound Detail

CHEMBL4858233

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Cc1ccc(S(=O)(=O)Oc2cccc3c2C(=O)C=CC3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858233
Phase Preclinical
Structure Type MOL
InChI Key XHQIYHUCPUWFPF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
2.70
ALogP
5
HBA
0
HBD
77.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12O5S
MW 328.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.07

Activity Summary

IC50 2 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.02 5.02 9470.0 1
KB
CHEMBL398
 IC50 4.97 4.97 10660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 9470.0 nM 5.02 Cytotoxicity against human HeLa cells 33766765
KB IC50 = 10660.0 nM 4.97 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

Data from ChEMBL 36 via Core Engine