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Compound Detail

CHEMBL3409817

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C/C(=N/n1c(N)cc(N)c(C#N)c1=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3409817
Phase Preclinical
Structure Type MOL
InChI Key KMRVSGCGXOILQN-CFRMEGHHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
1.96
ALogP
8
HBA
3
HBD
156.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N6O3S
MW 422.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.51

Activity Summary

IC50 2 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.94 4.765 11500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 11500.0 nM 4.94 Cytotoxicity against human HepG2 cells assessed as surviving fraction ratio incu... 25618015
HepG2 IC50 = 25500.0 nM 4.59 Cytotoxicity against human HepG2 cells assessed as surviving fraction ratio afte... 25618015

Literature References

PubMed DOI Target Context # Activities
25618015 10.1016/j.ejmech.2015.01.036 HepG2 10

Data from ChEMBL 36 via Core Engine