Human Transcription Factors Annotated Library

Human Transcription Factors Annotated Library Human Transcription Factors Annotated Library Human Transcription Factors Annotated Library Human Transcription Factors Annotated Library Human Transcription Factors Annotated Library
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Description


•Transcription Factors are proteins that regulate gene reading from DNA sequences

•A direct modulation of a Transcription Factor activity by small molecules can be achieved through
-Mimetics of peptide motifs that bind at either activation domain (AD) or signal-sensing domain (SSD)
-Mimetics of DNA motifs that bind at a DNA-binding domain (DBD)

•Transcription Factors are promising therapeutic targets for

-Oncology, e.g. immunological response modulators, tumor suppressors, oncogenes regulators
-Metabolic diseases, e.g. diabetes, osteoporosis, high-density lipoproteins (HDL) regulation
-Cardiovascular system, e.g. atherosclerosis, thrombosis
-Inflammation, e.g. autoimmune diseases, immune response suppression

A unique collection of small molecule compounds with annotated activities for Transcription Factors targets

  • Annotated activities : 36 transcription factors targets
  • Express Delivery : 480 compounds
  • Complete Version : 5278 compounds

Library Composition

Data sources of annotations : Pharos, ChEMBL 25, PubChem, PubMed, Current Patent Literature (CAS, Integrity)

IDNUMBER – ChemDiv Catalog ID (in some instances the same IDNUMBER might have multiple annotation entries due to multiple data sources or because having activity against multiple similar targets);

UNIPROT – SwissProt and ChEMBL Target accesion ID; 

Type – character of the measured activity;

Value – Active compounds selection criteria, included only compounds with reported activities < 5 µM;

pubmed_id – PubMed record entry; 

doi, patent_id – journal or patent reference to a publication of original data;  

For screening data extracted from PubChem, see column assay_description for entry names PUBCHEM_BIOASSAY

Example of Annotations - an Excel file structure

IDNUMBER

UNIPROT

Target Name

Type

Relation

Value

Units

pubmed_id

doi

patent_id

Target Description

assay_description

1431-2228

Q9UBN7

Histone deacetylase 6

IC50

=

1590

nM

US-8748451-B2

Histone deacetylase 6

Activity Assay: HDAC assay is performed using fluorescently-labeled acetylated substrate which comprises an acetylated lysine side chain.

0896-4245

O60341

Lysine-specific histone demethylase 1

IC50

=

218

nM

US-8987335-B2

Lysine-specific histone demethylase 1A

Inhibitor Screening Assay: The primary assay for compound inhibitory activity

1741-0974

Q9Y294

Histone chaperone ASF1A

IC50

=

600

nM

25582598

10.1016/j.bmcl.2014.11.067

Histone chaperone ASF1A

Inhibition of His-tagged human Asf1a binding with H3/H4 by ALPHA assay

G266-0266

P55201

Peregrin

IC50

=

100

nM

25408830

10.1021/ml5002932

Peregrin

Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET

8015-7476

O96028

Histone-lysine N-methyltransferase NSD2

AC50

=

113

nM

Histone-lysine N-methyltransferase NSD2

PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase NSD2

5067-3370

O00255

Menin/Histone-lysine N-methyltransferase MLL

Potency

=

0.1

nM

Menin

PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias

8016-5992

Q9BY41

Histone deacetylase

IC50

=

515

nM

11831887

10.1021/jm015568c

Histone deacetylase 8

Concentration required to inhibit human Histone deacetylase (HDAC) enzyme by 50%

0402-0164

Q9BY41

Histone deacetylase

Ki

=

8.21

nM

19520580

10.1016/j.bmc.2009.05.042

Histone deacetylase 8

Inhibition of HDAC in human Hela cells nuclear extracts by fluorimetric assay

1822-0862

Q9Y6K1

DNMT3A2/3L complex

IC50

=

500

nM

25406944

10.1021/jm500843d

DNA (cytosine-5)-methyltransferase 3A

Inhibition of His6-tagged human recombinant DNMT3A/DNMT3L

R092-0055

P04150

Glucocorticoid receptor

Ki

=

5.5

nM

8627601

10.1021/jm950747d

Glucocorticoid receptor

Binding affinity was determined for human glucocorticoid receptor(hGR).

Publications


1.J. Med. Chem. 2016 59(4):1642-1647. Discovery of a Chemical Tool Inhibitor Targeting the Bromodomains of TRIM24 and BRPF. Bennett J Fedorov O Tallant C Monteiro O Meier J Gamble V Savitsky P Nunez-Alonso GA Haendler B Rogers C Brennan PE Müller S Knapp S.

2.J. Med. Chem. 2013 56(4):1772-1776. Potent and selective inhibition of histone deacetylase 6 (HDAC6) does not require a surface-binding motif. Wagner FF Olson DE Gale JP Kaya T Weïwer M Aidoud N Thomas M Davoine EL Lemercier BC Zhang YL Holson EB.

3.J. Med. Chem. 2015 58(6):2569-2583. Targeting DNA methylation with small molecules: what's next? Erdmann A Halby L Fahy J Arimondo PB.

4.J. Med. Chem. 2007 50(26):6519-6534. Nonsteroidal glucocorticoid agonists: tetrahydronaphthalenes with alternative steroidal A-ring mimetics possessing dissociated (transrepression/transactivation) efficacy selectivity. Biggadike K Boudjelal M Clackers M Coe DM Demaine DA Hardy GW Humphreys D Inglis GG Johnston MJ Jones HT House D Loiseau R Needham D Skone PA Uings I Veitch G Weingarten GG McLay IM Macdonald SJ.

5.Proc. Natl. Acad. Sci. U.S.A. 2007 104(49): 19244-19249. Antiinflammatory glucocorticoid receptor ligand with reduced side effects exhibits an altered protein-protein interaction profile. Miner JN Ardecky B Benbatoul K Griffiths K Larson CJ Mais DE Marschke K Rosen J Vajda E Zhi L Negro-Vilar A.

6.ACS Med. Chem. Lett. 2014 5(12):1318-1323. Optimization of drug-like properties of nonsteroidal glucocorticoid mimetics and identification of a clinical candidate. Harcken C Riether D Liu P Razavi H Patel U Lee T Bosanac T Ward Y Ralph M Chen Z Souza D Nelson RM Kukulka A Fadra-Khan TN Zuvela-Jelaska L Patel M Thomson DS Nabozny GH.

7.Bioorg. Med. Chem. Lett. 2013 23(19):5442-5447. Discovery of potent and selective nonsteroidal indazolyl amide glucocorticoid receptor agonists. Sheppeck JE Gilmore JL Xiao HY Dhar TG Nirschl D Doweyko AM Sack JS Corbett MJ Malley MF Gougoutas JZ Mckay L Cunningham MD Habte SF Dodd JH Nadler SG Somerville JE Barrish JC.

8.Bioorg. Med. Chem. Lett. 2014 24(22):5265-5267. Identification of the first inverse agonist of retinoid-related orphan receptor (ROR) with dual selectivity for RORβ and RORγt. Gege C Schlüter T Hoffmann T.

9.Bioorg Med Chem 2017 25(2):471-482. Structure-anticonvulsant activity studies in the group of (E)-N-cinnamoyl aminoalkanols derivatives monosubstituted in phenyl ring with 4-Cl 4-CH3 or 2-CH3. Gunia-Krzyżak A Żelaszczyk D Rapacz A Żesławska E Waszkielewicz AM Pańczyk K Słoczyńska K Pękala E Nitek W Filipek B Marona H.

10.J. Med. Chem. 2011 54(24):8616-8631. Identification of benzoxazin-3-one derivatives as novel potent and selective nonsteroidal mineralocorticoid receptor antagonists. Hasui T Matsunaga N Ora T Ohyabu N Nishigaki N Imura Y Igata Y Matsui H Motoyaji T Tanaka T Habuka N Sogabe S Ono M Siedem CS Tang TP Gauthier C De Meese LA Boyd SA Fukumoto S.
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