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Compound Detail

CHEMBL4473881

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O=C1/C(=C/c2ccncc2)CNC/C1=C\c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473881
Phase Preclinical
Structure Type MOL
InChI Key SBBXUOYXKDOSNI-KAVGSWPWSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
2.86
ALogP
3
HBA
1
HBD
42.0
PSA (Ų)
0.87
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 C18H15FN2O
MW 294.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.88

Activity Summary

IC50 5 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.09 5.09 8200.0 1
Unchecked
CHEMBL612545
 IC50 4.86 4.86 13860.0 1
QGY-7703
CHEMBL4296490
 IC50 4.85 4.85 14200.0 1
L02
CHEMBL4296457
 IC50 4.83 4.83 14700.0 1
SMMC-7721
CHEMBL613831
 IC50 4.74 4.74 18400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 8200.0 nM 5.09 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 30771605
Unchecked IC50 = 13860.0 nM 4.86 Cytotoxicity against human HHL5 cells assessed as reduction in cell viability in... 30771605
QGY-7703 IC50 = 14200.0 nM 4.85 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 30771605
L02 IC50 = 14700.0 nM 4.83 Cytotoxicity against human LO2 cells assessed as reduction in cell viability inc... 30771605
SMMC-7721 IC50 = 18400.0 nM 4.74 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 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