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Compound Detail

CHEMBL425789

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CC(=O)Nc1ccc(C(=O)/C=C/c2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425789
Phase Preclinical
Structure Type MOL
InChI Key LAXKVXCZXLEVKG-MDZDMXLPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
2.94
ALogP
3
HBA
1
HBD
59.1
PSA (Ų)
0.68
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 C16H14N2O2
MW 266.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.23

Activity Summary

IC50 3 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 5.02 5.02 9600.0 1
HEK-293T
CHEMBL3706568
 IC50 4.86 4.86 13700.0 1
Tubulin
CHEMBL2095182
 IC50 4.8 4.8 15700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 9600.0 nM 5.02 Antiproliferative activity against human Huh7 cells after 48 hrs 16970393
HEK-293T IC50 = 13700.0 nM 4.86 Antiproliferative activity against human 293T cells after 48 hrs 16970393
Tubulin IC50 = 15700.0 nM 4.8 Inhibition of tubulin polymerization 16970393

Literature References

PubMed DOI Target Context # Activities
16970393 10.1021/jm050761i SNU-398 3
16970393 10.1021/jm050761i Tubulin 1
16970393 10.1021/jm050761i Huh-7 1
16970393 10.1021/jm050761i HEK-293T 1

Data from ChEMBL 36 via Core Engine