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Compound Detail

CHEMBL4176903

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O=C(O)CCC(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176903
Phase Preclinical
Structure Type MOL
InChI Key PRXXMNDHNXRTES-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
0.32
ALogP
9
HBA
1
HBD
159.9
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N2O9S
MW 400.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.68

Activity Summary

IC50 2 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.19 5.19 6400.0 1
L02
CHEMBL4296457
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 6400.0 nM 5.19 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 28494251
L02 IC50 = 29000.0 nM 4.54 Cytotoxicity against human L02 cells assessed as reduction in cell viability aft... 28494251

Literature References

PubMed DOI Target Context # Activities
28494251 10.1016/j.ejmech.2017.05.018 PC-3 1
28494251 10.1016/j.ejmech.2017.05.018 HT-29 1
28494251 10.1016/j.ejmech.2017.05.018 HepG2 1
28494251 10.1016/j.ejmech.2017.05.018 L02 1
28494251 10.1016/j.ejmech.2017.05.018 Unchecked 1

Data from ChEMBL 36 via Core Engine