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Compound Detail

CHEMBL4570545

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COc1cc(-c2nc(C(=O)Nc3cc(F)cc(F)c3)nn2-c2ccc(F)c(Cl)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4570545
Phase Preclinical
Structure Type MOL
InChI Key QPNHBUUDUYXDMN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

518.9
MW (Da)
5.28
ALogP
7
HBA
1
HBD
87.5
PSA (Ų)
0.36
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 C24H18ClF3N4O4
MW 518.88
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.71

Activity Summary

IC50 3 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.15 6.15 710.0 1
HL-60
CHEMBL383
 IC50 5.43 5.43 3750.0 1
MCF7
CHEMBL387
 IC50 5.31 5.31 4910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 710.0 nM 6.15 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 31536891
HL-60 IC50 = 3750.0 nM 5.43 Antiproliferative activity against human HL60 cells assessed as cell growth inhi... 31536891
MCF7 IC50 = 4910.0 nM 5.31 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