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Compound Detail

CHEMBL1944805

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O=[N+]([O-])c1ccc2nc(-c3cc(Cl)ccc3O)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1944805
Phase Preclinical
Structure Type MOL
InChI Key CXIOJCBUFHEXSV-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

289.7
MW (Da)
3.50
ALogP
4
HBA
2
HBD
92.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8ClN3O3
MW 289.68
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.31

Activity Summary

EC50 1 meas. best 5.54
IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.44 6.44 360.0 1
HCT-116
CHEMBL394
 EC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 360.0 nM 6.44 Inhibition of Wnt/beta-catenin signaling (unknown origin) expressed in HEK293 ce... 28233680
HCT-116 EC50 = 2900.0 nM 5.54 Effect on ATP homeostasis in human HCT116 cells assessed as reduction in ATP lev... 28233680

Literature References

PubMed DOI Target Context # Activities
28233680 10.1016/j.bmc.2017.01.046 Unchecked 14
28233680 10.1016/j.bmc.2017.01.046 HCT-116 4
28233680 10.1016/j.bmc.2017.01.046 AMP-activated protein kinase, AMPK 2
22264761 10.1016/j.bmc.2011.12.041 Unchecked 1

Data from ChEMBL 36 via Core Engine