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

CHEMBL5425197

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
FC(F)(F)Oc1ccc(-c2ncnc3c2ncn3C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425197
Phase Preclinical
Structure Type MOL
InChI Key KWPOTEMQLYFJMN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

348.3
MW (Da)
4.51
ALogP
5
HBA
0
HBD
52.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15F3N4O
MW 348.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.76

Activity Summary

IC50 3 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 4.82 4.82 15100.0 1
MCF7
CHEMBL387
 IC50 4.62 4.62 24000.0 1
HCT-116
CHEMBL394
 IC50 4.58 4.58 26300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 15100.0 nM 4.82 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38107180
MCF7 IC50 = 24000.0 nM 4.62 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 38107180
HCT-116 IC50 = 26300.0 nM 4.58 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 38107180

Literature References

PubMed DOI Target Context # Activities
38107180 10.1039/d3md00440f Huh-7 1
38107180 10.1039/d3md00440f HCT-116 1
38107180 10.1039/d3md00440f MCF7 1

Data from ChEMBL 36 via Core Engine