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Compound Detail

CHEMBL482014

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CC(NS(=O)(=O)c1cccc(Br)c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482014
Phase Preclinical
Structure Type MOL
InChI Key ZKPBIRXEWJIUKJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.3
MW (Da)
2.53
ALogP
6
HBA
3
HBD
120.8
PSA (Ų)
0.61
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 C18H14BrNO6S
MW 452.28
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.04

Activity Summary

IC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.8 6.8 160.0 1
HeLa
CHEMBL399
 IC50 5.2 5.2 6350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 160.0 nM 6.8 Cytotoxicity against human HL60 cells by MTT assay 19111464
HeLa IC50 = 6350.0 nM 5.2 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