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Record W2895673275 · doi:10.1002/anie.201810617

Discovery of an MLLT1/3 YEATS Domain Chemical Probe

2018· article· en· W2895673275 on OpenAlexafffund
Moses Moustakim, Thomas Christott, Octovia Monteiro, James M. Bennett, Charline Giroud, Jennifer Ward, Catherine Rogers, Paul Smith, Ioanna Panagakou, Suet Ling Felce, Vicki Gamble, C. Gileadi, Nadia Halidi, David Heidenreich, A. Chaikuad, Stefan Knapp, K. Huber, Gillian Farnie, Jag Heer, Nenad Manevski, Gennady Poda, Rima Al‐awar, Darren J. Dixon, Paul E. Brennan, Oleg Fedorov

Bibliographic record

VenueAngewandte Chemie International Edition · 2018
Typearticle
Languageen
FieldBiochemistry, Genetics and Molecular Biology
TopicProtein Degradation and Inhibitors
Canadian institutionsUniversity of TorontoOntario Institute for Cancer Research
FundersUCB PharmaNovartis PharmaOntario Ministry of Economic Development and InnovationMinistero dello Sviluppo EconomicoGenome CanadaFundação de Amparo à Pesquisa do Estado de São PauloDiamond Light SourceWellcome TrustEuropean Federation of Pharmaceutical Industries and AssociationsMerck KGaAGovernment of OntarioEngineering and Physical Sciences Research CouncilAstraZenecaPfizer
KeywordsSmall moleculeBromodomainChemical biologyDrug discoveryChemistryEpigeneticsLysineComputational biologyBiologyBiochemistryAmino acidGene

Abstract

fetched live from OpenAlex

YEATS domain (YD) containing proteins are an emerging class of epigenetic targets in drug discovery. Dysregulation of these modified lysine-binding proteins has been linked to the onset and progression of cancers. We herein report the discovery and characterisation of the first small-molecule chemical probe, SGC-iMLLT, for the YD of MLLT1 (ENL/YEATS1) and MLLT3 (AF9/YEATS3). SGC-iMLLT is a potent and selective inhibitor of MLLT1/3-histone interactions. Excellent selectivity over other human YD proteins (YEATS2/4) and bromodomains was observed. Furthermore, our probe displays cellular target engagement of MLLT1 and MLLT3. The first small-molecule X-ray co-crystal structures with the MLLT1 YD are also reported. This first-in-class probe molecule can be used to understand MLLT1/3-associated biology and the therapeutic potential of small-molecule YD inhibitors.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.015
Threshold uncertainty score0.367

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0000.000

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.009
GPT teacher head0.260
Teacher spread0.251 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one teacher head, not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designBench or experimental
Domainnot available
GenreEmpirical

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations95
Published2018
Admission routes2
Has abstractyes

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