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Compound Detail

CHEMBL5575926

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O=C(NOCCN1CCOCC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5575926
Phase Preclinical
Structure Type MOL
InChI Key KBFVRWUXRCDLBK-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

386.3
MW (Da)
1.75
ALogP
7
HBA
1
HBD
89.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17F3N4O4
MW 386.33
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.94

Activity Summary

IC50 9 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 4
CHEMBL3524
 IC50 6.85 6.85 141.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.82 6.82 151.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 6.58 6.58 263.0 1
Unchecked
CHEMBL612545
 IC50 6.37 6.37 429.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.66 5.66 2210.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.63 5.63 2360.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.15 5.15 7130.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.01 5.01 9770.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 4.74 4.74 18100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 4 IC50 = 141.0 nM 6.85 Inhibition of human recombinant TEV-8His-tagged HDAC4 (648 to 1057 residues) exp... 37979441
Histone deacetylase 5 IC50 = 151.0 nM 6.82 Inhibition of HDAC5 (unknown origin) 37979441
Histone deacetylase 7 IC50 = 263.0 nM 6.58 Inhibition of HDAC7 (unknown origin) 37979441
Unchecked IC50 = 429.0 nM 6.37 Inhibition of Class IIa/8 HDAC in human THP-1 cells preincubated for 18 hrs foll... 37979441
Histone deacetylase 1 IC50 = 2210.0 nM 5.66 Inhibition of HDAC1 (unknown origin) 37979441
Histone deacetylase 3 IC50 = 2360.0 nM 5.63 Inhibition of HDAC3 (unknown origin) 37979441
Histone deacetylase 8 IC50 = 7130.0 nM 5.15 Inhibition of human recombinant HDAC8 using Boc-Lys-(Tfa)-AMC as substrate prein... 37979441
Histone deacetylase 2 IC50 = 9770.0 nM 5.01 Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincu... 37979441
Histone deacetylase 6 IC50 = 18100.0 nM 4.74 Inhibition of human recombinant HDAC6 using Boc-Lys(Ac)-AMC as substrate preincu... 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