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Compound Detail

CHEMBL3358555

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Cc1cc(=O)oc2c(C)c(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358555
Phase Preclinical
Structure Type MOL
InChI Key ZJOLQCGCSPSXRK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
2.66
ALogP
8
HBA
0
HBD
126.5
PSA (Ų)
0.37
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 C19H14N2O7S
MW 414.40
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.74

Activity Summary

IC50 2 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.03 5.03 9350.0 1
A549
CHEMBL392
 IC50 4.93 4.93 11680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 9350.0 nM 5.03 Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay 25350923
A549 IC50 = 11680.0 nM 4.93 Antiproliferative activity against human A549 cells 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