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Compound Detail

CHEMBL4083896

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COc1ccc(O)c(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c1

Basic Information

ChEMBL ID CHEMBL4083896
Phase Preclinical
Structure Type MOL
InChI Key CLBICIOOKUSOSK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
2.85
ALogP
5
HBA
2
HBD
101.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11N3O4
MW 285.26
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.99

Activity Summary

IC50 1 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 5.38 5.38 4190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4190.0 nM 5.38 Inhibition of Wnt/beta-catenin signaling (unknown origin) expressed in HEK293 ce... 28233680

Literature References

PubMed DOI Target Context # Activities
28233680 10.1016/j.bmc.2017.01.046 Unchecked 2

Data from ChEMBL 36 via Core Engine