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The Human Epigenetic Drug Database (HEDD) is a comprehensive web-based database for epigenetic drugs, which focuses on the storage and integration of epigenetic drug datasets that were obtained from laboratory experiments that is essential for understanding the mechanism of action of these epigenetic drugs at a systematic level.

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CHR-3996

Category:HDACi
Cas Number:N.A.
Molecular Formula:C20H19FN6O2
Molecular Weight:394.402263 g/mol
Smiles:C1C2C(C2NCC3=NC4=C(C=C3)C=C(C=C4)F)CN1C5=NC=C(C=N5)C(=O)NO
Description:CHR-3996 is a class I selective orally active histone deacetylase (HDAC) inhibitor with an IC50 of 8 nM. The Ki of CHR-3996 is 4.8 nM against HDAC. CHR-3996 shows excellent potency against the class I isoforms, HDAC1, HDAC2, and HDAC3, and good selectivity over HDAC5 and HDAC6 which are members of the class II family.
synonyms:
Structure:
3D Conformer:3D View
Downlaod:Structure File Download (8.0KB)

Target list

IdDrug NameTargetPubmedIdCo-crystal Complex
1418 CHR-3996Cytochrome P450 3A (Homo sapiens (human))21080647
1419 CHR-3996Cytochrome P450 2D6 (Homo sapiens (human))21080647
1420 CHR-3996Cytochrome P450 2C19 (Homo sapiens (human))21080647
1421 CHR-3996Histone deacetylase 5 (HDAC5) (Homo sapiens (Human))21080647
1422 CHR-3996Histone deacetylase 3 (Homo sapiens (human))21080647
1423 CHR-3996Histone deacetylase (HDAC1 and HDAC2) (Homo sapiens (human))21080647
1424 CHR-3996Histone deacetylase 1 (HDAC1) (Homo sapiens (human))21080647
1425 CHR-3996Histone deacetylase (Homo sapiens (human))21080647

Disease list

ConditionsDrug NameStatusNct NumberPhases
Solid tumorCHR-3996CompletedNCT00697879Phase 1
MyelomaCHR-3996Preclinical study

High-throughoutput Dataset

TitleDrug NameCategorySample typePMID
HDAC and aminopeptidase inhibitor treatment of myeloma cells CHR-3996HDACi H929 human myeloma cells

Complex list

PDBIdDrug NameTargetmethodPubmedId

About

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The Human Epigenetic Drug Database (HEDD) is a comprehensive web-based database for epigenetic drugs, which focuses on integrating epigenetic drug studies based Omics data from high through experiments that is essential for understanding the mechanism of action of these epigenetic drugs at a systematic level.

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©2016 Group of Computational Epigenomics and Bioinformatics, College of Life Science, Jilin Normal University, China

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