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Compound Detail

CHEMBL4849829

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(/C=C/C(=O)Nc2ccccc2N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4849829
Phase Preclinical
Structure Type MOL
InChI Key ASFAVOKYHSXNGB-FMDFGENTSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
5.13
ALogP
6
HBA
2
HBD
92.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O5
MW 460.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.06

Activity Summary

IC50 6 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.52 6.52 301.0 1
HeLa
CHEMBL399
 IC50 5.71 5.71 1963.0 1
MCF7
CHEMBL387
 IC50 5.67 5.67 2122.0 1
HepG2
CHEMBL395
 IC50 5.56 5.56 2757.0 1
U-937
CHEMBL612794
 IC50 5.43 5.43 3746.0 1
A549
CHEMBL392
 IC50 5.33 5.33 4690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 301.0 nM 6.52 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 34454126
HeLa IC50 = 1963.0 nM 5.71 Antiproliferative activity against human HeLa cells assessed as cell growth inhi... 34454126
MCF7 IC50 = 2122.0 nM 5.67 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 34454126
HepG2 IC50 = 2757.0 nM 5.56 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 34454126
U-937 IC50 = 3746.0 nM 5.43 Antiproliferative activity against human U-937 cells assessed as cell growth inh... 34454126
A549 IC50 = 4690.0 nM 5.33 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