Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4878697

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
FC(F)(F)c1ccc(CN2CCN(Cc3cc(-c4ccc(OCc5ccccc5Cl)cc4)on3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4878697
Phase Preclinical
Structure Type MOL
InChI Key GKGRJFZPSXZDGY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

542.0
MW (Da)
6.91
ALogP
5
HBA
0
HBD
41.7
PSA (Ų)
0.24
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 C29H27ClF3N3O2
MW 542.00
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.66

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.55 5.55 2800.0 1
Mahlavu
CHEMBL4296473
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human Huh-7 cells assessed as reduction in ce... 33951549
MCF7 IC50 = 2800.0 nM 5.55 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33951549
Mahlavu IC50 = 3200.0 nM 5.5 Antiproliferative activity against human Mahlavu cells assessed as reduction in ... 33951549

Literature References

PubMed DOI Target Context # Activities
33951549 10.1016/j.ejmech.2021.113489 MCF7 1
33951549 10.1016/j.ejmech.2021.113489 Huh-7 1
33951549 10.1016/j.ejmech.2021.113489 Mahlavu 1

Data from ChEMBL 36 via Core Engine