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Compound Detail

CHEMBL4852344

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1Oc1ccc(C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852344
Phase Preclinical
Structure Type MOL
InChI Key COGQRWVSFQCDAW-WAYWQWQTSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
4.80
ALogP
7
HBA
2
HBD
95.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25NO7
MW 451.48
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.03

Activity Summary

IC50 6 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.03 6.03 927.0 1
MCF7
CHEMBL387
 IC50 5.83 5.83 1469.0 1
A549
CHEMBL392
 IC50 5.83 5.83 1470.0 1
HeLa
CHEMBL399
 IC50 5.83 5.83 1470.0 1
U-937
CHEMBL612794
 IC50 5.46 5.46 3504.0 1
HepG2
CHEMBL395
 IC50 5.34 5.34 4550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 927.0 nM 6.03 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 34454126
A549 IC50 = 1470.0 nM 5.83 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 34454126
MCF7 IC50 = 1469.0 nM 5.83 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 34454126
HeLa IC50 = 1470.0 nM 5.83 Antiproliferative activity against human HeLa cells assessed as cell growth inhi... 34454126
U-937 IC50 = 3504.0 nM 5.46 Antiproliferative activity against human U-937 cells assessed as cell growth inh... 34454126
HepG2 IC50 = 4550.0 nM 5.34 Antiproliferative activity against human HepG2 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