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Compound Detail

CHEMBL4851894

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(/C=C/C(=O)NO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4851894
Phase Preclinical
Structure Type MOL
InChI Key AVHBBNRVOVFBPG-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 0.37

Activity Summary

IC50 6 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.21 7.21 61.0 1
MGC-803
CHEMBL3706566
 IC50 6.84 6.84 146.0 1
HepG2
CHEMBL395
 IC50 6.79 6.79 164.0 1
MCF7
CHEMBL387
 IC50 6.19 6.19 641.0 1
U-937
CHEMBL612794
 IC50 6.0 6.0 995.0 1
A549
CHEMBL392
 IC50 5.65 5.65 2232.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 61.0 nM 7.21 Antiproliferative activity against human HeLa cells assessed as cell growth inhi... 34454126
MGC-803 IC50 = 146.0 nM 6.84 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 34454126
HepG2 IC50 = 164.0 nM 6.79 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 34454126
MCF7 IC50 = 641.0 nM 6.19 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 34454126
U-937 IC50 = 995.0 nM 6.0 Antiproliferative activity against human U-937 cells assessed as cell growth inh... 34454126
A549 IC50 = 2232.0 nM 5.65 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 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