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Compound Detail

CHEMBL5399139

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FC(F)(F)c1ccc(-c2ncnc3c2ncn3C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399139
Phase Preclinical
Structure Type MOL
InChI Key ZOUFEAHELHGAQZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
4.63
ALogP
4
HBA
0
HBD
43.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15F3N4
MW 332.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.81

Activity Summary

IC50 3 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.22 5.22 6000.0 1
MCF7
CHEMBL387
 IC50 4.69 4.69 20300.0 1
Huh-7
CHEMBL614039
 IC50 4.53 4.53 29800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 6000.0 nM 5.22 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 38107180
MCF7 IC50 = 20300.0 nM 4.69 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 38107180
Huh-7 IC50 = 29800.0 nM 4.53 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 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