Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3416245

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1/C(=C/c2coc3ccccc3c2=O)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416245
Phase Preclinical
Structure Type MOL
InChI Key HJKYMJFASHSMQJ-KQWNVCNZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

554.6
MW (Da)
4.88
ALogP
8
HBA
1
HBD
121.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H18N4O5S2
MW 554.61
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.05 4.05 88480.0 1
A549
CHEMBL392
 IC50 4.05 4.05 88400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 88400.0 nM 4.05 Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay 25912674
MCF7 IC50 = 88480.0 nM 4.05 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