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Compound Detail

CHEMBL4753795

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COc1cc2nc3ccccc3c(Nc3ccc(C(=O)NO)cc3)c2c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753795
Phase Preclinical
Structure Type MOL
InChI Key RXYDUXPNMOBQTR-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
4.28
ALogP
7
HBA
3
HBD
101.9
PSA (Ų)
0.24
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O5
MW 419.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.36

Activity Summary

IC50 8 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 6.8 6.8 160.0 1
Acetylcholinesterase
CHEMBL220
 IC50 6.19 6.19 640.0 1
Class 1 histone deacetylase
CHEMBL4523988
 IC50 6.09 6.09 810.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 5.37 5.37 4230.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 5.34 5.34 4570.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 5.3 5.3 4950.0 1
Amyloid-beta precursor protein
CHEMBL2487
 IC50 4.89 4.89 13000.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.8 4.8 15730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 160.0 nM 6.8 Inhibition of recombinant human full-length N-terminal GST-tagged HDAC6 expresse... 32151835
Acetylcholinesterase IC50 = 640.0 nM 6.19 Inhibition of recombinant human C-terminal 6His-tagged AChE (Glu32 to Leu614 res... 32151835
Class 1 histone deacetylase IC50 = 810.0 nM 6.09 Inhibition of class 1 HDAC in human HeLa cell nuclear extract using Boc-Lys(Ac)-... 32151835
Histone deacetylase 5 IC50 = 4230.0 nM 5.37 Inhibition of recombinant human C-terminal His-tagged HDAC5 (656 to 1122 residue... 32151835
Histone deacetylase 7 IC50 = 4570.0 nM 5.34 Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues... 32151835
Histone deacetylase 9 IC50 = 4950.0 nM 5.3 Inhibition of recombinant human C-terminal His-tagged HDAC9 (604 to 1066 residue... 32151835
Amyloid-beta precursor protein IC50 = 13000.0 nM 4.89 Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation after 24 ... 32151835
Histone deacetylase 4 IC50 = 15730.0 nM 4.8 Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC... 32151835

Literature References

PubMed DOI Target Context # Activities
32151835 10.1016/j.ejmech.2020.112193 Amyloid-beta precursor protein 2
32151835 10.1016/j.ejmech.2020.112193 Class 1 histone deacetylase 1
32151835 10.1016/j.ejmech.2020.112193 Histone deacetylase 7 1
32151835 10.1016/j.ejmech.2020.112193 Histone deacetylase 4 1
32151835 10.1016/j.ejmech.2020.112193 Histone deacetylase 5 1
32151835 10.1016/j.ejmech.2020.112193 Histone deacetylase 9 1
32151835 10.1016/j.ejmech.2020.112193 Histone deacetylase 6 1
32151835 10.1016/j.ejmech.2020.112193 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine