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Compound Detail

CHEMBL504605

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COc1ccc(S(=O)(=O)NC(C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL504605
Phase Preclinical
Structure Type MOL
InChI Key KUXYOQWCVFUUPJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
2.41
ALogP
7
HBA
3
HBD
130.0
PSA (Ų)
0.60
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 C21H21NO7S
MW 431.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.20

Activity Summary

IC50 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.05 5.05 8950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 8950.0 nM 5.05 Cytotoxicity agaisnt human HeLa cells by SRB assay 19111464

Literature References

PubMed DOI Target Context # Activities
19111464 10.1016/j.bmcl.2008.12.032 HeLa 1
19111464 10.1016/j.bmcl.2008.12.032 HL-60 1

Data from ChEMBL 36 via Core Engine