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Compound Detail

CHEMBL4573516

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COc1ccc(NC(=O)c2nc(-c3cc(OC)c(OC)c(OC)c3)n(-c3ccc(F)c(Cl)c3)n2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4573516
Phase Preclinical
Structure Type MOL
InChI Key WEAPQTVEILDFOR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

547.4
MW (Da)
5.67
ALogP
8
HBA
1
HBD
96.7
PSA (Ų)
0.30
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 C25H21Cl2FN4O5
MW 547.37
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.66

Activity Summary

IC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.16 6.16 700.0 1
MCF7
CHEMBL387
 IC50 6.0 6.0 1010.0 1
HepG2
CHEMBL395
 IC50 5.67 5.67 2140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 700.0 nM 6.16 Antiproliferative activity against human HL60 cells assessed as cell growth inhi... 31536891
MCF7 IC50 = 1010.0 nM 6.0 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 31536891
HepG2 IC50 = 2140.0 nM 5.67 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