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Compound Detail

CHEMBL4553392

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COc1ccc(NC(=O)c2nc(-c3cc(OC)c(OC)c(OC)c3)n(-c3ccc(F)c(Cl)c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4553392
Phase Preclinical
Structure Type MOL
InChI Key KFORTMLEERZLKE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

512.9
MW (Da)
5.01
ALogP
8
HBA
1
HBD
96.7
PSA (Ų)
0.35
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 C25H22ClFN4O5
MW 512.93
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.62

Activity Summary

IC50 3 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.19 6.19 650.0 1
HepG2
CHEMBL395
 IC50 6.12 6.12 750.0 1
HL-60
CHEMBL383
 IC50 5.65 5.65 2260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 650.0 nM 6.19 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 31536891
HepG2 IC50 = 750.0 nM 6.12 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 31536891
HL-60 IC50 = 2260.0 nM 5.65 Antiproliferative activity against human HL60 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