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Compound Detail

CHEMBL4532304

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O=C(CCCCCN1C(=O)c2cccc3c(NCc4ccccc4)ccc(c23)C1=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4532304
Phase Preclinical
Structure Type MOL
InChI Key PFADLOXEKLDOIQ-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.11
ALogP
5
HBA
3
HBD
98.7
PSA (Ų)
0.20
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N3O4
MW 431.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.80

Activity Summary

IC50 12 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.46 8.46 3.5 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.82 6.82 150.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 6.44 6.44 360.0 1
Kasumi 1
CHEMBL613988
 IC50 6.44 6.44 360.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.18 6.18 660.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.07 6.07 850.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.7 5.7 1980.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.61 5.61 2460.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 5.5 5.5 3200.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 5.47 5.47 3400.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 5.26 5.26 5500.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 3.5 nM 8.46 Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues)... 30448419
Histone deacetylase 11 IC50 = 150.0 nM 6.82 Inhibition of recombinant C-terminal His-tagged human HDAC11 (1 to 347 residues)... 30448419
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 360.0 nM 6.44 Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 42... 30448419
Kasumi 1 IC50 = 360.0 nM 6.44 Antiproliferative activity against human Kasumi-1 cells after 72 hrs by resazuri... 30448419
Polyamine deacetylase HDAC10 IC50 = 660.0 nM 6.18 Inhibition of human HDAC10 using RHKK-Ac as substrate by fluorimetric assay 30448419
Histone deacetylase 2 IC50 = 850.0 nM 6.07 Inhibition of recombinant full length C-terminal GST-tagged human HDAC2 (1 to 48... 30448419
Histone deacetylase 1 IC50 = 1980.0 nM 5.7 Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 (1 ... 30448419
Histone deacetylase 8 IC50 = 2460.0 nM 5.61 Inhibition of recombinant C-terminal His-tagged human HDAC8 (1 to 377 residues) ... 30448419
Histone deacetylase 7 IC50 = 3200.0 nM 5.5 Inhibition of recombinant N-terminal GST-tagged human HDAC7 (518 to 991 residues... 30448419
Histone deacetylase 5 IC50 = 3400.0 nM 5.47 Inhibition of recombinant C-terminal His-tagged human HDAC5 (656 to 1122 residue... 30448419
Histone deacetylase 4 IC50 = 5500.0 nM 5.26 Inhibition of recombinant N-terminal GST-tagged /C-terminal His-tagged human HDA... 30448419
Histone deacetylase 9 IC50 = 9300.0 nM 5.03 Inhibition of human HDAC9 using Boc-Lys(trifluoroacetyl)-AMC as substrate by flu... 30448419

Literature References

PubMed DOI Target Context # Activities
30448419 10.1016/j.ejmech.2018.11.020 Unchecked 10
30448419 10.1016/j.ejmech.2018.11.020 ADMET 2
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 11 1
30448419 10.1016/j.ejmech.2018.11.020 Polyamine deacetylase HDAC10 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 9 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 8 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 7 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 6 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 5 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 4 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 2 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 1 1
30448419 10.1016/j.ejmech.2018.11.020 Kasumi 1 1
30448419 10.1016/j.ejmech.2018.11.020 A549 1
30448419 10.1016/j.ejmech.2018.11.020 Danio rerio 1

Data from ChEMBL 36 via Core Engine