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Compound Detail

CHEMBL4459432

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COc1cc(-c2nc(C(=O)Nc3ccc(OC(F)(F)F)cc3)nn2-c2ccc(F)c(Cl)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459432
Phase Preclinical
Structure Type MOL
InChI Key IYSGYDVOGPLYHT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

566.9
MW (Da)
5.90
ALogP
8
HBA
1
HBD
96.7
PSA (Ų)
0.27
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 C25H19ClF4N4O5
MW 566.90
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.65

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.0 7.0 100.0 1
HL-60
CHEMBL383
 IC50 6.8 6.8 160.0 1
MCF7
CHEMBL387
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 100.0 nM 7.0 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 31536891
HL-60 IC50 = 160.0 nM 6.8 Antiproliferative activity against human HL60 cells assessed as cell growth inhi... 31536891
MCF7 IC50 = 310.0 nM 6.51 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 31536891

Literature References

PubMed DOI Target Context # Activities
31536891 10.1016/j.ejmech.2019.111697 MCF7 1
31536891 10.1016/j.ejmech.2019.111697 HL-60 1
31536891 10.1016/j.ejmech.2019.111697 HepG2 1

Data from ChEMBL 36 via Core Engine