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Compound Detail

CHEMBL257972

AZUMAMIDE C
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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](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257972
Name AZUMAMIDE C
Phase Preclinical
Structure Type MOL
InChI Key QKNOLJBQLJGNKI-LFUPQXEOSA-N
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
1.01
ALogP
6
HBA
6
HBD
173.9
PSA (Ų)
0.27
QED
2
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 C27H38N4O7
MW 530.62
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 1.78

Activity Summary

Ki 12 meas. best 8.02
IC50 2 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 Ki 8.02 7.885 9.7 2
Histone deacetylase 2
CHEMBL1937
 Ki 8.0 7.7 10.0 2
Polyamine deacetylase HDAC10
CHEMBL5103
 Ki 8.0 7.85 10.0 2
Histone deacetylase 3/NCoR1
CHEMBL3038484
 Ki 7.85 7.85 14.0 1
Histone deacetylase 1
CHEMBL325
 Ki 7.7 7.6 20.0 2
Histone deacetylase 11
CHEMBL3310
 Ki 7.46 7.34 35.0 2
Histone deacetylase 1
CHEMBL325
 IC50 5.93 5.93 1170.0 1
Histone deacetylase 6
CHEMBL1865
 Ki 5.7 5.7 2000.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 5.5 5.5 3160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) Ki = 9.67 nM 8.02 Inhibition of human recombinant HDAC3/NCoR2 using Ac-Leu-Gly-Lys (Ac)-AMC substr... -
Polyamine deacetylase HDAC10 Ki = 10.0 nM 8.0 Inhibition of recombinant human HDAC10 enzyme using tetrapeptide Ac-ArgThr-Lys(A... 23865683
Histone deacetylase 2 Ki = 10.0 nM 8.0 Inhibition of human recombinant HDAC2 using Ac-Leu-Gly-Lys (Ac)-AMC substrate in... -
Histone deacetylase 3/NCoR1 Ki = 14.0 nM 7.85 Inhibition of GST-tagged recombinant human HDAC3/NcoR1 enzyme using flurogenic A... 23865683
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) Ki = 18.0 nM 7.75 Inhibition of human recombinant HDAC3/NCoR2 using Ac-Leu-Gly-Lys (Ac)-AMC substr... -
Histone deacetylase 1 Ki = 20.0 nM 7.7 Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys (Ac)-AMC substrate in... -
Polyamine deacetylase HDAC10 Ki = 20.0 nM 7.7 Inhibition of human recombinant HDAC10 using Ac-Arg-His-Lys (Ac)-Lys (Ac)-AMC su... -
Histone deacetylase 1 Ki = 32.0 nM 7.5 Inhibition of recombinant human HDAC1 enzyme using flurogenic Ac-LeuGlyLys (Ac)-... 23865683
Histone deacetylase 11 Ki = 35.0 nM 7.46 Inhibition of recombinant human HDAC11 enzyme using Ac-LeuGlyLys(Ac)-AMC as subs... 23865683
Histone deacetylase 2 Ki = 40.0 nM 7.4 Inhibition of recombinant human HDAC2 enzyme using flurogenic Ac-LeuGlyLys (Ac)-... 23865683
Histone deacetylase 11 Ki = 60.0 nM 7.22 Inhibition of human recombinant HDAC11 using Ac-Leu-Gly-Lys (Ac)-AMC substrate i... -
Histone deacetylase 1 IC50 = 1170.0 nM 5.93 Inhibition of human HDAC1 expressed in 293T cells 18397826
Histone deacetylase 6 Ki = 2000.0 nM 5.7 Inhibition of recombinant human HDAC6 enzyme using flurogenic Ac-LeuGlyLys (Ac)-... 23865683
Histone deacetylase 4 IC50 = 3160.0 nM 5.5 Inhibition of human HDAC4 expressed in 293T cells 18397826

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C4MD00252K NON-PROTEIN TARGET 2
- 10.1039/C4MD00252K Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 2
23865683 10.1021/jm4008449 Histone deacetylase 6 1
- 10.1039/C4MD00252K Polyamine deacetylase HDAC10 1
- 10.1039/C4MD00252K Histone deacetylase 2 1
- 10.1039/C4MD00252K Histone deacetylase 1 1
25380299 10.1021/jm501399d NON-PROTEIN TARGET 1
23865683 10.1021/jm4008449 Histone deacetylase 1 1
23865683 10.1021/jm4008449 Histone deacetylase 2 1
23865683 10.1021/jm4008449 Histone deacetylase 3/NCoR1 1
23865683 10.1021/jm4008449 Histone deacetylase 8 1
18397826 10.1016/j.bmcl.2008.03.053 Histone deacetylase 1 1
23865683 10.1021/jm4008449 Polyamine deacetylase HDAC10 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
18397826 10.1016/j.bmcl.2008.03.053 HeLa 1
18397826 10.1016/j.bmcl.2008.03.053 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine