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Compound Detail

CHEMBL481431

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CCOC(=O)c1ccc(S(=O)(=O)NC(C)C2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL481431
Phase Preclinical
Structure Type MOL
InChI Key IGPXNRZCWKMQRG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
1.95
ALogP
8
HBA
3
HBD
147.1
PSA (Ų)
0.45
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 C21H19NO8S
MW 445.45
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.09

Activity Summary

IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.92 6.92 120.0 1
HeLa
CHEMBL399
 IC50 5.65 5.65 2260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 120.0 nM 6.92 Cytotoxicity against human HL60 cells by MTT assay 19111464
HeLa IC50 = 2260.0 nM 5.65 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