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Compound Detail

CHEMBL3409816

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C/C(=N\NC(=O)CC#N)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3409816
Phase Preclinical
Structure Type MOL
InChI Key DDYLEUPWPUDECS-XSFVSMFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.55
ALogP
5
HBA
2
HBD
111.4
PSA (Ų)
0.60
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 C18H18N4O3S
MW 370.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.04

Activity Summary

IC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 26000.0 nM 4.58 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 5

Data from ChEMBL 36 via Core Engine