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Record W4400777194 · doi:10.1021/acs.jmedchem.4c00629

Discovery of Two Highly Selective Structurally Orthogonal Chemical Probes for Activin Receptor-like Kinases 1 and 2

2024· article· en· W4400777194 on OpenAlexaff
Václav Němec, Marek Remeš, Petr Beňovský, M. Böck, Eliška Šranková, Jong Fu Wong, Julien Cros, Eleanor Williams, Lap Hang Tse, David Smil, Deeba Ensan, Methvin Isaac, Rima Al‐awar, Regina Gomolková, Vlad-Constantin Ursachi, Bohumil Fafílek, Zuzana Kahounová, Ráchel Víchová, Ondřej Vacek, Benedict‐Tilman Berger, Carrow I. Wells, Cesear Corona, James D. Vasta, Matthew B. Robers, Pavel Krejčı́, Karel Souček, Alex N. Bullock, Stefan Knapp, Kamil Paruch

Bibliographic record

VenueJournal of Medicinal Chemistry · 2024
Typearticle
Languageen
FieldMedicine
TopicHeterotopic Ossification and Related Conditions
Canadian institutionsUniversity of TorontoOntario Institute for Cancer Research
FundersMasarykova UniverzitaAgentura Pro Zdravotnický Výzkum České RepublikyGrantová Agentura České RepublikyMinisterstvo Školství, Mládeže a TělovýchovyEuropean CommissionBader Philanthropies
KeywordsChemistrySMADKinaseBone morphogenetic proteinBMPR2Signal transductionActivin receptorProtein-Serine-Threonine KinasesCell biologyReceptorACVR2BBone morphogenetic protein 2BiochemistryProtein kinase ATGF beta signaling pathwayBiologyGeneIn vitro

Abstract

fetched live from OpenAlex

High Resolution Image Download MS PowerPoint Slide Activin receptor-like kinases 1–7 (ALK1–7) regulate a complex network of SMAD-independent as well as SMAD-dependent signaling pathways. One of the widely used inhibitors for functional investigations of these processes, in particular for bone morphogenetic protein (BMP) signaling, is LDN-193189 . However, LDN-193189 has insufficient kinome-wide selectivity complicating its use in cellular target validation assays. Herein, we report the identification and comprehensive characterization of two chemically distinct highly selective inhibitors of ALK1 and ALK2, M4K2234 and MU1700, along with their negative controls. We show that both MU1700 and M4K2234 efficiently block the BMP pathway via selective in cellulo inhibition of ALK1/2 kinases and exhibit favorable in vivo profiles in mice. MU1700 is highly brain penetrant and shows remarkably high accumulation in the brain. These high-quality orthogonal chemical probes offer the selectivity required to become widely used tools for in vitro and in vivo investigation of BMP signaling.

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 score0.004
Threshold uncertainty score0.313

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 head0.012
GPT teacher head0.302
Teacher spread0.290 · 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

Citations3
Published2024
Admission routes1
Has abstractyes

Explore more

Same venueJournal of Medicinal ChemistrySame topicHeterotopic Ossification and Related ConditionsFrench-language works237,207