Compound Detail
CHEMBL402727
AZUMAMIDE B Enter ChEMBL ID:
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CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL402727 |
| Name | AZUMAMIDE B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFGAANHNJBCQAS-LFUPQXEOSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
0.41
ALogP
6
HBA
6
HBD
179.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.52
IC50 2 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.74 | 5.74 | 1830.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Histone deacetylase 3/NCoR1 CHEMBL3038484 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Histone deacetylase 4 CHEMBL3524 | IC50 | 5.44 | 5.44 | 3660.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 1830.0 | nM | 5.74 | Inhibition of human HDAC1 expressed in 293T cells | 18397826 |
| Histone deacetylase 3/NCoR1 | Ki | = | 3000.0 | nM | 5.52 | Inhibition of GST-tagged recombinant human HDAC3/NcoR1 enzyme using flurogenic A... | 23865683 |
| Histone deacetylase 2 | Ki | = | 3000.0 | nM | 5.52 | Inhibition of recombinant human HDAC2 enzyme using flurogenic Ac-LeuGlyLys (Ac)-... | 23865683 |
| Histone deacetylase 4 | IC50 | = | 3660.0 | nM | 5.44 | Inhibition of human HDAC4 expressed in 293T cells | 18397826 |
| Histone deacetylase 1 | Ki | = | 5000.0 | nM | 5.3 | Inhibition of recombinant human HDAC1 enzyme using flurogenic Ac-LeuGlyLys (Ac)-... | 23865683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00252K | NON-PROTEIN TARGET | 2 |
| 23865683 | 10.1021/jm4008449 | Histone deacetylase 5 | 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 11 | 1 |
| 23865683 | 10.1021/jm4008449 | Histone deacetylase 8 | 1 |
| 23865683 | 10.1021/jm4008449 | Histone deacetylase 4 | 1 |
| 18397826 | 10.1016/j.bmcl.2008.03.053 | Histone deacetylase 1 | 1 |
| 23865683 | 10.1021/jm4008449 | Histone deacetylase 7 | 1 |
| 23865683 | 10.1021/jm4008449 | Histone deacetylase 9 | 1 |
| 23865683 | 10.1021/jm4008449 | Histone deacetylase 6 | 1 |
| 23865683 | 10.1021/jm4008449 | Polyamine deacetylase HDAC10 | 1 |
| 18397826 | 10.1016/j.bmcl.2008.03.053 | HeLa | 1 |
| 18397826 | 10.1016/j.bmcl.2008.03.053 | Histone deacetylase 6 | 1 |
| 18397826 | 10.1016/j.bmcl.2008.03.053 | Histone deacetylase 4 | 1 |
Data from ChEMBL 36 via Core Engine