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Compound Detail

CHEMBL3358554

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Cc1cc(=O)oc2cc(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358554
Phase Preclinical
Structure Type MOL
InChI Key VVXPEPIVLWJZIO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
2.35
ALogP
8
HBA
0
HBD
126.5
PSA (Ų)
0.38
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 C18H12N2O7S
MW 400.37
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

IC50 3 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.52 5.52 2990.0 1
A549
CHEMBL392
 IC50 5.26 5.26 5550.0 1
HUVEC
CHEMBL613979
 IC50 5.26 5.26 5430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 2990.0 nM 5.52 Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay 25350923
A549 IC50 = 5550.0 nM 5.26 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 25350923
HUVEC IC50 = 5430.0 nM 5.26 Antiproliferative activity against HUVEC after 48 hrs by MTT assay 25350923

Literature References

PubMed DOI Target Context # Activities
25350923 10.1021/jm500613m Dual specificity mitogen-activated protein kinase kinase 1 2
25350923 10.1021/jm500613m HeLa 1
25350923 10.1021/jm500613m A549 1
25350923 10.1021/jm500613m A2780 1
25350923 10.1021/jm500613m NON-PROTEIN TARGET 1
25350923 10.1021/jm500613m HUVEC 1

Data from ChEMBL 36 via Core Engine