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Compound Detail

CHEMBL4471921

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CN1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471921
Phase Preclinical
Structure Type MOL
InChI Key SHCJBNSBCOTTNS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
2.91
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.85
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 C16H17F3N4
MW 322.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.17

Activity Summary

IC50 2 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 4.52 4.52 30000.0 1
Caco-2
CHEMBL614058
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 30000.0 nM 4.52 Antiproliferative activity against human HuH7 cells after 48 hrs by Hoechst 3334... 30655216
Caco-2 IC50 = 50000.0 nM 4.3 Antiproliferative activity against human Caco2 cells after 48 hrs by Hoechst 333... 30655216

Literature References

PubMed DOI Target Context # Activities
30655216 10.1016/j.bmcl.2018.12.050 Huh-7 2
30655216 10.1016/j.bmcl.2018.12.050 Caco-2 2
30655216 10.1016/j.bmcl.2018.12.050 MDA-MB-231 1
30655216 10.1016/j.bmcl.2018.12.050 HCT-116 1
30655216 10.1016/j.bmcl.2018.12.050 PC-3 1
30655216 10.1016/j.bmcl.2018.12.050 NCI-H727 1
30655216 10.1016/j.bmcl.2018.12.050 HaCaT 1
30655216 10.1016/j.bmcl.2018.12.050 Fibroblast 1

Data from ChEMBL 36 via Core Engine