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Compound Detail

CHEMBL4177300

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

Basic Information

ChEMBL ID CHEMBL4177300
Phase Preclinical
Structure Type MOL
InChI Key FLUBIDOOBDDHDN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
0.71
ALogP
9
HBA
1
HBD
159.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N2O9S
MW 414.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.61

Activity Summary

IC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.48 5.48 3300.0 1
L02
CHEMBL4296457
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 3300.0 nM 5.48 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 28494251
L02 IC50 = 35000.0 nM 4.46 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