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Compound Detail

CHEMBL3416233

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O=c1c(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)coc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416233
Phase Preclinical
Structure Type MOL
InChI Key KJNSFCMMVQTDMB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
3.66
ALogP
7
HBA
2
HBD
101.3
PSA (Ų)
0.50
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 C19H15N3O4S2
MW 413.48
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.46

Activity Summary

IC50 2 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.59 4.59 25590.0 1
MCF7
CHEMBL387
 IC50 4.23 4.23 58610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 25590.0 nM 4.59 Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay 25912674
MCF7 IC50 = 58610.0 nM 4.23 Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B assay 25912674

Literature References

PubMed DOI Target Context # Activities
25912674 10.1016/j.ejmech.2015.04.033 A549 1
25912674 10.1016/j.ejmech.2015.04.033 MCF7 1

Data from ChEMBL 36 via Core Engine