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Compound Detail

CHEMBL4571897

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CCC(CC)n1cnc2c(NCc3c(C)cc(C)[nH]c3=O)nc(-c3ccc(OC(F)(F)F)cc3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4571897
Phase Preclinical
Structure Type MOL
InChI Key HEKUCBVDWDVKBL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

500.5
MW (Da)
5.67
ALogP
7
HBA
2
HBD
97.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27F3N6O2
MW 500.53
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.33

Activity Summary

IC50 3 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.11 6.11 780.0 1
HepG2
CHEMBL395
 IC50 5.85 5.85 1420.0 1
A549
CHEMBL392
 IC50 5.27 5.27 5380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 780.0 nM 6.11 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 31610375
HepG2 IC50 = 1420.0 nM 5.85 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 31610375
A549 IC50 = 5380.0 nM 5.27 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 31610375

Literature References

PubMed DOI Target Context # Activities
31610375 10.1016/j.ejmech.2019.111728 HepG2 1
31610375 10.1016/j.ejmech.2019.111728 A549 1
31610375 10.1016/j.ejmech.2019.111728 HCT-116 1

Data from ChEMBL 36 via Core Engine