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Compound Detail

CHEMBL4863938

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4863938
Phase Preclinical
Structure Type MOL
InChI Key PQDAPACQDVKXKM-UGXDAERVSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
3.41
ALogP
6
HBA
2
HBD
86.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO6
MW 385.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.25

Activity Summary

IC50 6 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.8 6.8 158.0 1
MGC-803
CHEMBL3706566
 IC50 6.68 6.68 208.0 1
HepG2
CHEMBL395
 IC50 6.6 6.6 252.0 1
A549
CHEMBL392
 IC50 6.59 6.59 254.0 1
HeLa
CHEMBL399
 IC50 6.59 6.59 257.0 1
U-937
CHEMBL612794
 IC50 6.09 6.09 805.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 158.0 nM 6.8 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 34454126
MGC-803 IC50 = 208.0 nM 6.68 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 34454126
HepG2 IC50 = 252.0 nM 6.6 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 34454126
A549 IC50 = 254.0 nM 6.59 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 34454126
HeLa IC50 = 257.0 nM 6.59 Antiproliferative activity against human HeLa cells assessed as cell growth inhi... 34454126
U-937 IC50 = 805.0 nM 6.09 Antiproliferative activity against human U-937 cells assessed as cell growth inh... 34454126

Literature References

PubMed DOI Target Context # Activities
34454126 10.1016/j.ejmech.2021.113790 U-937 1
34454126 10.1016/j.ejmech.2021.113790 A549 1
34454126 10.1016/j.ejmech.2021.113790 MGC-803 1
34454126 10.1016/j.ejmech.2021.113790 HepG2 1
34454126 10.1016/j.ejmech.2021.113790 MCF7 1
34454126 10.1016/j.ejmech.2021.113790 HeLa 1

Data from ChEMBL 36 via Core Engine