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Compound Detail

CHEMBL5563683

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CN(Cc1ccccc1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563683
Phase Preclinical
Structure Type MOL
InChI Key YAVLOLUBQRHBBR-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

361.3
MW (Da)
4.03
ALogP
4
HBA
0
HBD
59.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14F3N3O2
MW 361.32
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.87

Activity Summary

IC50 9 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 4
CHEMBL3524
 IC50 7.6 7.6 25.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 7.02 7.02 96.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.81 6.81 154.0 1
Unchecked
CHEMBL612545
 IC50 6.27 5.405 540.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 5.69 5.69 2030.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.16 5.16 6860.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.09 5.09 8130.0 1
Histone deacetylase 1
CHEMBL325
 IC50 4.84 4.84 14600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 4 IC50 = 25.0 nM 7.6 Inhibition of human recombinant TEV-8His-tagged HDAC4 (648 to 1057 residues) exp... 37979441
Histone deacetylase 7 IC50 = 96.0 nM 7.02 Inhibition of HDAC7 (unknown origin) 37979441
Histone deacetylase 5 IC50 = 154.0 nM 6.81 Inhibition of HDAC5 (unknown origin) 37979441
Unchecked IC50 = 540.0 nM 6.27 Inhibition of Class IIa/8 HDAC in human THP-1 cells preincubated for 18 hrs foll... 37979441
Histone deacetylase 6 IC50 = 2030.0 nM 5.69 Inhibition of human recombinant HDAC6 using Boc-Lys(Ac)-AMC as substrate preincu... 37979441
Histone deacetylase 3 IC50 = 6860.0 nM 5.16 Inhibition of HDAC3 (unknown origin) 37979441
Histone deacetylase 2 IC50 = 8130.0 nM 5.09 Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincu... 37979441
Histone deacetylase 1 IC50 = 14600.0 nM 4.84 Inhibition of HDAC1 (unknown origin) 37979441
Unchecked IC50 = 29100.0 nM 4.54 Inhibition of Class I/IIb HDAC in human THP-1 cells preincubated for 18 hrs foll... 37979441

Literature References

PubMed DOI Target Context # Activities
37979441 10.1016/j.ejmech.2023.115907 Unchecked 7
37979441 10.1016/j.ejmech.2023.115907 THP-1 2
37979441 10.1016/j.ejmech.2023.115907 Histone deacetylase 4 1
37979441 10.1016/j.ejmech.2023.115907 Histone deacetylase 2 1
37979441 10.1016/j.ejmech.2023.115907 Histone deacetylase 6 1
37979441 10.1016/j.ejmech.2023.115907 Histone deacetylase 8 1
37979441 10.1016/j.ejmech.2023.115907 Histone deacetylase 1 1
37979441 10.1016/j.ejmech.2023.115907 Histone deacetylase 3 1
37979441 10.1016/j.ejmech.2023.115907 Histone deacetylase 5 1
37979441 10.1016/j.ejmech.2023.115907 Histone deacetylase 7 1
37979441 10.1016/j.ejmech.2023.115907 Histone deacetylase 11 1

Data from ChEMBL 36 via Core Engine