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Compound Detail

CHEMBL3416250

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Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)/C(=C/c4coc5ccccc5c4=O)N=C3c3ccc(Cl)cc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416250
Phase Preclinical
Structure Type MOL
InChI Key FUUNNKUOYSTIJC-QQXSKIMKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

612.1
MW (Da)
5.49
ALogP
8
HBA
1
HBD
134.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H22ClN5O5S
MW 612.07
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.29

Activity Summary

IC50 2 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.28 4.28 52610.0 1
MCF7
CHEMBL387
 IC50 4.03 4.03 93920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 52610.0 nM 4.28 Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay 25912674
MCF7 IC50 = 93920.0 nM 4.03 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