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Compound Detail

CHEMBL3359131

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CCc1cc(=O)c2ccc(OCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359131
Phase Preclinical
Structure Type MOL
InChI Key CSWBNIWHNTXOOZ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
2.66
ALogP
9
HBA
0
HBD
135.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O8S
MW 472.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.57

Activity Summary

IC50 5 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.72 6.72 190.0 1
A2780
CHEMBL614004
 IC50 6.54 6.54 290.0 1
HUVEC
CHEMBL613979
 IC50 6.46 6.46 350.0 1
A549
CHEMBL392
 IC50 6.4 6.4 400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.05 6.05 890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 190.0 nM 6.72 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 25350923
A2780 IC50 = 290.0 nM 6.54 Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay 25350923
HUVEC IC50 = 350.0 nM 6.46 Antiproliferative activity against HUVEC after 48 hrs by MTT assay 25350923
A549 IC50 = 400.0 nM 6.4 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 25350923
NON-PROTEIN TARGET IC50 = 890.0 nM 6.05 Antiproliferative activity against human A2780/CDDP cells after 48 hrs by MTT as... 25350923

Literature References

PubMed DOI Target Context # Activities
25350923 10.1021/jm500613m A549 1
25350923 10.1021/jm500613m HeLa 1
25350923 10.1021/jm500613m A2780 1
25350923 10.1021/jm500613m NON-PROTEIN TARGET 1
25350923 10.1021/jm500613m HUVEC 1
25350923 10.1021/jm500613m Dual specificity mitogen-activated protein kinase kinase 1 1

Data from ChEMBL 36 via Core Engine