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Compound Detail

CHEMBL4455365

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COc1ccc(-n2nc(C(=O)Nc3ccc(OC(F)(F)F)cc3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455365
Phase Preclinical
Structure Type MOL
InChI Key AIONBMKVVZTUGQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

578.9
MW (Da)
5.77
ALogP
9
HBA
1
HBD
106.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22ClF3N4O6
MW 578.93
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.42

Activity Summary

IC50 3 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.41 7.41 39.0 1
HL-60
CHEMBL383
 IC50 6.09 6.09 810.0 1
HepG2
CHEMBL395
 IC50 5.15 5.15 7110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 39.0 nM 7.41 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 31536891
HL-60 IC50 = 810.0 nM 6.09 Antiproliferative activity against human HL60 cells assessed as cell growth inhi... 31536891
HepG2 IC50 = 7110.0 nM 5.15 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