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Compound Detail

CHEMBL3329548

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O=C(Nn1c(S)nnc1-c1ccncc1)c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3329548
Phase Preclinical
Structure Type MOL
InChI Key FYGGJDKHCWTXBQ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

342.3
MW (Da)
1.92
ALogP
8
HBA
2
HBD
115.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10N6O3S
MW 342.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.02

Activity Summary

IC50 6 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.05 7.05 89.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.58 6.0325 266.0 4
NUGC
CHEMBL614207
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 89.0 nM 7.05 Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay 25147148
NON-PROTEIN TARGET IC50 = 266.0 nM 6.58 Cytotoxicity against human DLD1 cells after 24 hrs by SRB assay 25147148
NUGC IC50 = 360.0 nM 6.44 Cytotoxicity against human NUGC cells after 24 hrs by SRB assay 25147148
NON-PROTEIN TARGET IC50 = 1092.0 nM 5.96 Cytotoxicity against human MCF cells after 24 hrs by SRB assay 25147148
NON-PROTEIN TARGET IC50 = 1114.0 nM 5.95 Cytotoxicity against human HA22T cells after 24 hrs by SRB assay 25147148
NON-PROTEIN TARGET IC50 = 2279.0 nM 5.64 Cytotoxicity against human HONE1 cells after 24 hrs by SRB assay 25147148

Literature References

PubMed DOI Target Context # Activities
25147148 10.1016/j.ejmech.2014.08.047 NON-PROTEIN TARGET 5
25147148 10.1016/j.ejmech.2014.08.047 NUGC 1
25147148 10.1016/j.ejmech.2014.08.047 HepG2 1

Data from ChEMBL 36 via Core Engine