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Compound Detail

CHEMBL4102601

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O=[N+]([O-])c1ccc2[nH]c(-c3cc(F)ccc3O)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4102601
Phase Preclinical
Structure Type MOL
InChI Key HNPBKDWTIPUCBC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

273.2
MW (Da)
2.98
ALogP
4
HBA
2
HBD
92.0
PSA (Ų)
0.55
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 C13H8FN3O3
MW 273.22
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.48

Activity Summary

IC50 2 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.21 6.21 620.0 1
HCT-116
CHEMBL394
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 620.0 nM 6.21 Inhibition of Wnt/beta-catenin signaling (unknown origin) expressed in HEK293 ce... 28233680
HCT-116 IC50 = 6000.0 nM 5.22 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 5
28233680 10.1016/j.bmc.2017.01.046 AMP-activated protein kinase, AMPK 2

Data from ChEMBL 36 via Core Engine