Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4874942

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)Nc1ccccc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874942
Phase Preclinical
Structure Type MOL
InChI Key LSKAICRTMVFZOZ-FMDFGENTSA-N
19
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
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 -0.15

Activity Summary

IC50 19 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 7.8 7.8 16.0 1
MCF7
CHEMBL387
 IC50 7.64 7.64 23.0 1
HepG2
CHEMBL395
 IC50 7.58 7.58 26.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 7.3 7.3 50.0 1
HeLa
CHEMBL399
 IC50 7.3 7.3 50.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.82 6.82 150.0 1
A549
CHEMBL392
 IC50 6.72 6.72 191.0 1
THP-1
CHEMBL614245
 IC50 6.71 6.71 195.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.55 6.55 280.0 1
U-937
CHEMBL612794
 IC50 6.52 6.52 305.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 6.51 6.51 310.0 1
HEK-293T
CHEMBL3706568
 IC50 6.45 6.45 352.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 6.43 6.43 370.0 1
Histone deacetylase
CHEMBL2093865
 IC50 6.37 6.37 430.0 1
L02
CHEMBL4296457
 IC50 6.25 6.25 556.0 1
Tubulin
CHEMBL2095182
 IC50 6.0 6.0 1000.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.96 5.96 1090.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 5.84 5.84 1430.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.79 5.79 1620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 16.0 nM 7.8 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 34454126
MCF7 IC50 = 23.0 nM 7.64 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 34454126
HepG2 IC50 = 26.0 nM 7.58 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 34454126
HeLa IC50 = 50.0 nM 7.3 Antiproliferative activity against human HeLa cells assessed as cell growth inhi... 34454126
Histone deacetylase 7 IC50 = 50.0 nM 7.3 Inhibition of HDAC7 (unknown origin) 34454126
Histone deacetylase 5 IC50 = 150.0 nM 6.82 Inhibition of HDAC5 (unknown origin) 34454126
A549 IC50 = 191.0 nM 6.72 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 34454126
THP-1 IC50 = 195.0 nM 6.71 Cytotoxicity against human THP-1 cells assessed as reduction in cell viability 34454126
Histone deacetylase 3 IC50 = 280.0 nM 6.55 Inhibition of HDAC3 (unknown origin) 34454126
U-937 IC50 = 305.0 nM 6.52 Antiproliferative activity against human U-937 cells assessed as cell growth inh... 34454126
Histone deacetylase 4 IC50 = 310.0 nM 6.51 Inhibition of HDAC4 (unknown origin) 34454126
HEK-293T IC50 = 352.0 nM 6.45 Cytotoxicity against human HEK293T cells assessed as reduction in cell viability 34454126
Histone deacetylase 9 IC50 = 370.0 nM 6.43 Inhibition of HDAC9 (unknown origin) 34454126
Histone deacetylase IC50 = 430.0 nM 6.37 Inhibition of HDAC (unknown origin) 34454126
L02 IC50 = 556.0 nM 6.25 Cytotoxicity against human L02 cells assessed as reduction in cell viability 34454126
Tubulin IC50 = 1000.0 nM 6.0 Inhibition of tubulin polymerization (unknown origin) measured after 1 min by fl... 34454126
Histone deacetylase 8 IC50 = 1090.0 nM 5.96 Inhibition of HDAC8 (unknown origin) 34454126
Polyamine deacetylase HDAC10 IC50 = 1430.0 nM 5.84 Inhibition of HDAC10 (unknown origin) 34454126
Histone deacetylase 11 IC50 = 1620.0 nM 5.79 Inhibition of HDAC11 (unknown origin) 34454126

Literature References

PubMed DOI Target Context # Activities
34454126 10.1016/j.ejmech.2021.113790 MGC-803 47
34454126 10.1016/j.ejmech.2021.113790 Unchecked 5
34454126 10.1016/j.ejmech.2021.113790 Tubulin 4
34454126 10.1016/j.ejmech.2021.113790 HUVEC 3
34454126 10.1016/j.ejmech.2021.113790 Histone deacetylase 9 2
34454126 10.1016/j.ejmech.2021.113790 Histone deacetylase 8 2
34454126 10.1016/j.ejmech.2021.113790 Histone deacetylase 7 2
34454126 10.1016/j.ejmech.2021.113790 Histone deacetylase 6 2
34454126 10.1016/j.ejmech.2021.113790 Histone deacetylase 5 2
34454126 10.1016/j.ejmech.2021.113790 Histone deacetylase 4 2
34454126 10.1016/j.ejmech.2021.113790 Histone deacetylase 3 2
34454126 10.1016/j.ejmech.2021.113790 Histone deacetylase 2 2
34454126 10.1016/j.ejmech.2021.113790 Polyamine deacetylase HDAC10 2
34454126 10.1016/j.ejmech.2021.113790 Histone deacetylase 11 2
34454126 10.1016/j.ejmech.2021.113790 Histone deacetylase 1 2
34454126 10.1016/j.ejmech.2021.113790 L02 1
34454126 10.1016/j.ejmech.2021.113790 HEK-293T 1
34454126 10.1016/j.ejmech.2021.113790 MCF7 1
34454126 10.1016/j.ejmech.2021.113790 HepG2 1
34454126 10.1016/j.ejmech.2021.113790 Danio rerio 1

Data from ChEMBL 36 via Core Engine