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Compound Detail

CHEMBL480045

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

Basic Information

ChEMBL ID CHEMBL480045
Phase Preclinical
Structure Type MOL
InChI Key TZXQHSNKIPZVBO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
2.08
ALogP
6
HBA
3
HBD
120.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17NO6S
MW 387.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.04

Activity Summary

IC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 7.16 7.16 70.0 1
HeLa
CHEMBL399
 IC50 5.35 5.35 4490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 70.0 nM 7.16 Cytotoxicity against human HL60 cells by MTT assay 19111464
HeLa IC50 = 4490.0 nM 5.35 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
19111464 10.1016/j.bmcl.2008.12.032 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine