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Compound Detail

CHEMBL4450178

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O=C1/C(=C/c2ccncc2)CNC/C1=C\c1ccccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450178
Phase Preclinical
Structure Type MOL
InChI Key DOFOVRVWTRGKPH-KAVGSWPWSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

344.3
MW (Da)
3.74
ALogP
3
HBA
1
HBD
42.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15F3N2O
MW 344.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.74

Activity Summary

IC50 5 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 5.35 5.35 4500.0 1
QGY-7703
CHEMBL4296490
 IC50 5.31 5.31 4900.0 1
HepG2
CHEMBL395
 IC50 5.21 5.21 6130.0 1
Unchecked
CHEMBL612545
 IC50 5.01 5.01 9870.0 1
L02
CHEMBL4296457
 IC50 4.87 4.87 13420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 4500.0 nM 5.35 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 30771605
QGY-7703 IC50 = 4900.0 nM 5.31 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 30771605
HepG2 IC50 = 6130.0 nM 5.21 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 30771605
Unchecked IC50 = 9870.0 nM 5.01 Cytotoxicity against human HHL5 cells assessed as reduction in cell viability in... 30771605
L02 IC50 = 13420.0 nM 4.87 Cytotoxicity against human LO2 cells assessed as reduction in cell viability inc... 30771605

Literature References

PubMed DOI Target Context # Activities
30771605 10.1016/j.ejmech.2019.02.020 RAW264.7 3
30771605 10.1016/j.ejmech.2019.02.020 HepG2 1
30771605 10.1016/j.ejmech.2019.02.020 QGY-7703 1
30771605 10.1016/j.ejmech.2019.02.020 SMMC-7721 1
30771605 10.1016/j.ejmech.2019.02.020 Unchecked 1
30771605 10.1016/j.ejmech.2019.02.020 L02 1

Data from ChEMBL 36 via Core Engine