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Compound Detail

CHEMBL4160632

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O=C(CCCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160632
Phase Preclinical
Structure Type MOL
InChI Key AIUHSHXJFPMLPM-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
2.34
ALogP
6
HBA
2
HBD
99.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O5
MW 411.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.92

Activity Summary

IC50 11 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 9.19 8.5033 0.7 3
Histone deacetylase 3
CHEMBL1829
 IC50 8.58 8.58 2.6 1
Histone deacetylase 1
CHEMBL325
 IC50 8.28 7.06 5.2 2
Histone deacetylase 2
CHEMBL1937
 IC50 7.59 7.59 25.6 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.54 6.54 290.0 1
Kasumi 1
CHEMBL613988
 IC50 6.54 6.54 290.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 6.5 6.5 320.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.74 5.74 1810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 0.65 nM 9.19 Inhibition of human recombinant full-length HDAC6 expressed in baculovirus infec... 29102179
Histone deacetylase 3 IC50 = 2.65 nM 8.58 Inhibition of human recombinant full-length C-terminal GST-tagged HDAC3 expresse... 29102179
Histone deacetylase 6 IC50 = 4.0 nM 8.4 Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fl... 30448419
Histone deacetylase 1 IC50 = 5.25 nM 8.28 Inhibition of human recombinant full-length HDAC1 (1 to 482 residues) expressed ... 29102179
Histone deacetylase 6 IC50 = 12.0 nM 7.92 Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues)... 30448419
Histone deacetylase 2 IC50 = 25.6 nM 7.59 Inhibition of human recombinant full-length C-terminal GST-tagged HDAC2 expresse... 29102179
Histone deacetylase 11 IC50 = 290.0 nM 6.54 Inhibition of recombinant C-terminal His-tagged human HDAC11 (1 to 347 residues)... 30448419
Kasumi 1 IC50 = 290.0 nM 6.54 Antiproliferative activity against human Kasumi-1 cells after 72 hrs by resazuri... 30448419
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 320.0 nM 6.5 Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 42... 30448419
Histone deacetylase 1 IC50 = 1430.0 nM 5.84 Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 (1 ... 30448419
Histone deacetylase 8 IC50 = 1810.0 nM 5.74 Inhibition of recombinant C-terminal His-tagged human HDAC8 (1 to 377 residues) ... 30448419

Literature References

PubMed DOI Target Context # Activities
30448419 10.1016/j.ejmech.2018.11.020 Unchecked 5
29102179 10.1016/j.ejmech.2017.10.022 Histone deacetylase 6 3
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 6 2
29102179 10.1016/j.ejmech.2017.10.022 Histone deacetylase 3 1
29102179 10.1016/j.ejmech.2017.10.022 Histone deacetylase 2 1
29102179 10.1016/j.ejmech.2017.10.022 Histone deacetylase 1 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 11 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 8 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 1 1
30448419 10.1016/j.ejmech.2018.11.020 Kasumi 1 1

Data from ChEMBL 36 via Core Engine