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Compound Detail

CHEMBL481990

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Cc1ccccc1S(=O)(=O)NC(C1=CC(=O)c2c(O)ccc(O)c2C1=O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL481990
Phase Preclinical
Structure Type MOL
InChI Key XSUIQRCUNDOUFN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
2.71
ALogP
6
HBA
3
HBD
120.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO6S
MW 415.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.04

Activity Summary

IC50 2 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.72 6.72 190.0 1
HeLa
CHEMBL399
 IC50 6.1 6.1 790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 190.0 nM 6.72 Cytotoxicity against human HL60 cells by MTT assay 19111464
HeLa IC50 = 790.0 nM 6.1 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