Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4520102

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=c1ccc(-c2cc(C(F)(F)F)c(N3CCOCC3)nn2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520102
Phase Preclinical
Structure Type MOL
InChI Key VVJNBCOVBDCFNT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

327.3
MW (Da)
1.08
ALogP
6
HBA
1
HBD
84.0
PSA (Ų)
0.89
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 C13H12F3N5O2
MW 327.27
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.80

Activity Summary

IC50 3 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 6.91 6.91 123.2 1
QGY-7703
CHEMBL4296490
 IC50 6.75 6.75 177.9 1
Bel-7402
CHEMBL614279
 IC50 6.54 6.54 285.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 123.2 nM 6.91 Antiproliferative activity in human SMMC7721 cells after 72 hrs by MTS assay 30776694
QGY-7703 IC50 = 177.9 nM 6.75 Antiproliferative activity in human QGY7703 cells after 72 hrs by MTS assay 30776694
Bel-7402 IC50 = 285.1 nM 6.54 Antiproliferative activity in human Bel7402 cells after 72 hrs by MTS assay 30776694

Literature References

PubMed DOI Target Context # Activities
30776694 10.1016/j.ejmech.2019.02.015 SMMC-7721 1
30776694 10.1016/j.ejmech.2019.02.015 Bel-7402 1
30776694 10.1016/j.ejmech.2019.02.015 QGY-7703 1

Data from ChEMBL 36 via Core Engine