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Compound Detail

CHEMBL3355820

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FC(F)(F)c1ccc(N2CCN(c3ncnc4c3ncn4C3CCCC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3355820
Phase Preclinical
Structure Type MOL
InChI Key CFHAVHJZTPOVLU-UHFFFAOYSA-N
3
Targets
16
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
4.29
ALogP
6
HBA
0
HBD
50.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F3N6
MW 416.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.22

Activity Summary

IC50 16 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 6.005 100.0 12
HepG2
CHEMBL395
 IC50 6.7 6.24 200.0 3
PLC
CHEMBL613522
 IC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human Mahlavu cells after 72 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human FOCUS cells after 72 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Cytotoxicity against human HuH7 cells after 72 hrs by SRB assay 25462277
HepG2 IC50 = 200.0 nM 6.7 Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Cytotoxicity against human SKHEP1 cells after 72 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Cytotoxicity against human Mahlavu cells after 48 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Cytotoxicity against human FOCUS cells after 48 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 800.0 nM 6.1 Cytotoxicity against human Hep3B cells after 72 hrs by SRB assay 25462277
HepG2 IC50 = 800.0 nM 6.1 Cytotoxicity against human HepG2 cells after 48 hrs by SRB assay 25462277
HepG2 IC50 = 1200.0 nM 5.92 Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 1400.0 nM 5.85 Cytotoxicity against human HuH7 cells after 48 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Cytotoxicity against human HuH7 cells after 24 hrs by SRB assay 25462277
PLC IC50 = 6400.0 nM 5.19 Cytotoxicity against human PLC cells after 72 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 9600.0 nM 5.02 Cytotoxicity against human SNU182 cells after 72 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 16700.0 nM 4.78 Cytotoxicity against human FOCUS cells after 24 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 50100.0 nM 4.3 Cytotoxicity against human Mahlavu cells after 24 hrs by SRB assay 25462277

Literature References

PubMed DOI Target Context # Activities
25462277 10.1016/j.ejmech.2014.10.080 NON-PROTEIN TARGET 20
25462277 10.1016/j.ejmech.2014.10.080 HepG2 5
25462277 10.1016/j.ejmech.2014.10.080 Mahlavu 5
25462277 10.1016/j.ejmech.2014.10.080 Huh-7 2
25462277 10.1016/j.ejmech.2014.10.080 T47D 1
25462277 10.1016/j.ejmech.2014.10.080 PLC 1

Data from ChEMBL 36 via Core Engine