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Compound Detail

CHEMBL402363

AZUMAMIDE E
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CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402363
Name AZUMAMIDE E
Phase Preclinical
Structure Type MOL
InChI Key DMXROUYLQHFRCS-GIORXHJXSA-N
12
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
1.31
ALogP
5
HBA
5
HBD
153.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H38N4O6
MW 514.62
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 1.67

Activity Summary

IC50 10 meas. best 7.3
Ki 6 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyamine deacetylase HDAC10
CHEMBL5103
 Ki 7.7 7.7 20.0 1
Histone deacetylase 3/NCoR1
CHEMBL3038484
 Ki 7.6 7.6 25.0 1
Histone deacetylase 2
CHEMBL1937
 Ki 7.3 7.3 50.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.3 6.605 50.0 2
Histone deacetylase 11
CHEMBL3310
 Ki 7.22 7.22 60.0 1
Histone deacetylase 1
CHEMBL325
 Ki 7.17 7.17 67.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.1 7.1 80.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.0 7.0 100.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 5.64 5.64 2280.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.43 5.43 3700.0 1
Histone deacetylase 8
CHEMBL3192
 Ki 5.36 5.36 4400.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 5.01 5.01 9700.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 5.0 5.0 10000.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 4.92 4.92 12000.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyamine deacetylase HDAC10 Ki = 20.0 nM 7.7 Inhibition of recombinant human HDAC10 enzyme using tetrapeptide Ac-ArgThr-Lys(A... 23865683
Histone deacetylase 3/NCoR1 Ki = 25.0 nM 7.6 Inhibition of GST-tagged recombinant human HDAC3/NcoR1 enzyme using flurogenic A... 23865683
Histone deacetylase 1 IC50 = 50.0 nM 7.3 Inhibition of HDAC1 18247554
Histone deacetylase 2 Ki = 50.0 nM 7.3 Inhibition of recombinant human HDAC2 enzyme using flurogenic Ac-LeuGlyLys (Ac)-... 23865683
Histone deacetylase 11 Ki = 60.0 nM 7.22 Inhibition of recombinant human HDAC11 enzyme using Ac-LeuGlyLys(Ac)-AMC as subs... 23865683
Histone deacetylase 1 Ki = 67.0 nM 7.17 Inhibition of recombinant human HDAC1 enzyme using flurogenic Ac-LeuGlyLys (Ac)-... 23865683
Histone deacetylase 3 IC50 = 80.0 nM 7.1 Inhibition of HDAC3 18247554
Histone deacetylase 2 IC50 = 100.0 nM 7.0 Inhibition of HDAC2 18247554
Histone deacetylase 1 IC50 = 1220.0 nM 5.91 Inhibition of human HDAC1 expressed in 293T cells 18397826
Histone deacetylase 4 IC50 = 2280.0 nM 5.64 Inhibition of human HDAC4 expressed in 293T cells 18397826
Histone deacetylase 8 IC50 = 3700.0 nM 5.43 Inhibition of HDAC8 18247554
Histone deacetylase 8 Ki = 4400.0 nM 5.36 Inhibition of recombinant human HDAC8 enzyme using Ac-LeuGlyLys (tfa)-AMC as sub... 23865683
Histone deacetylase 7 IC50 = 9700.0 nM 5.01 Inhibition of HDAC7 18247554
Histone deacetylase 5 IC50 = 10000.0 nM 5.0 Inhibition of HDAC5 18247554
Histone deacetylase 6 IC50 = 12000.0 nM 4.92 Inhibition of HDAC6 18247554
Histone deacetylase 9 IC50 = 28000.0 nM 4.55 Inhibition of HDAC9 18247554

Literature References

PubMed DOI Target Context # Activities
18397826 10.1016/j.bmcl.2008.03.053 Histone deacetylase 4 1
25380299 10.1021/jm501399d NON-PROTEIN TARGET 1
23865683 10.1021/jm4008449 Histone deacetylase 11 1
23865683 10.1021/jm4008449 Histone deacetylase 4 1
23865683 10.1021/jm4008449 Histone deacetylase 5 1
23865683 10.1021/jm4008449 Histone deacetylase 7 1
23865683 10.1021/jm4008449 Histone deacetylase 9 1
23291117 10.1016/j.ejmech.2012.11.018 Histone deacetylase 1
18397826 10.1016/j.bmcl.2008.03.053 NON-PROTEIN TARGET 1
18397826 10.1016/j.bmcl.2008.03.053 HeLa 1
18397826 10.1016/j.bmcl.2008.03.053 Histone deacetylase 6 1
18247554 10.1021/jm7011408 Histone deacetylase 9 1
18397826 10.1016/j.bmcl.2008.03.053 Histone deacetylase 1 1
18247554 10.1021/jm7011408 Histone deacetylase 8 1
18247554 10.1021/jm7011408 Histone deacetylase 7 1
18247554 10.1021/jm7011408 Histone deacetylase 6 1
18247554 10.1021/jm7011408 Histone deacetylase 3 1
18247554 10.1021/jm7011408 Histone deacetylase 1 1
18247554 10.1021/jm7011408 Histone deacetylase 2 1
18247554 10.1021/jm7011408 Histone deacetylase 5 1

Data from ChEMBL 36 via Core Engine