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Compound Detail

CHEMBL4753335

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CC(=O)Nc1ccc(Oc2cccc3c(NC(=O)Nc4ccccc4)cccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753335
Phase Preclinical
Structure Type MOL
InChI Key GKQRUHQWGMCIKL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
6.23
ALogP
3
HBA
3
HBD
79.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N3O3
MW 411.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.13

Activity Summary

IC50 3 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.59 6.59 257.8 1
MCF7
CHEMBL387
 IC50 6.02 6.02 953.3 1
MDA-MB-231
CHEMBL400
 IC50 5.85 5.85 1413.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 257.8 nM 6.59 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 33002846
MCF7 IC50 = 953.3 nM 6.02 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33002846
MDA-MB-231 IC50 = 1413.0 nM 5.85 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 33002846

Literature References

PubMed DOI Target Context # Activities
33002846 10.1016/j.ejmech.2020.112851 MDA-MB-231 6
33002846 10.1016/j.ejmech.2020.112851 MCF7 2
33002846 10.1016/j.ejmech.2020.112851 HepG2 2
33002846 10.1016/j.ejmech.2020.112851 Chorioallantoic membrane 1

Data from ChEMBL 36 via Core Engine