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Compound Detail

CHEMBL4559879

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

Basic Information

ChEMBL ID CHEMBL4559879
Phase Preclinical
Structure Type MOL
InChI Key ACOPQNLDMCJJMY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

500.9
MW (Da)
5.14
ALogP
7
HBA
1
HBD
87.5
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19ClF2N4O4
MW 500.89
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.77

Activity Summary

IC50 3 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.75 6.75 180.0 1
HL-60
CHEMBL383
 IC50 6.52 6.52 300.0 1
HepG2
CHEMBL395
 IC50 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 180.0 nM 6.75 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 31536891
HL-60 IC50 = 300.0 nM 6.52 Antiproliferative activity against human HL60 cells assessed as cell growth inhi... 31536891
HepG2 IC50 = 520.0 nM 6.28 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 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