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Discovery of Potent, Orally Bioavailable Inhibitors of Human Cytomegalovirus

2016· article· en· W2329751573 on OpenAlexaff
Lee D. Fader, Martine Brault, Jessica Desjardins, Nathalie Dansereau, Louie Lamorte, Sonia Tremblay, François Bilodeau, Josée Bordeleau, Martin Duplessis, Vida Gorys, James Gillard, James L. Gleason, Clint A. James, Marc‐Andre Joly, Cyrille Kuhn, Montse Llinàs‐Brunet, Laibin Luo, Louis Morency, Sébastien Morin, Mathieu Parisien, Maude Poirier, Carl Thibeault, Thao Trinh, Claudio F. Sturino, Sanjay Srivastava, Christiane Yoakim, Michael Franti

Bibliographic record

VenueACS Medicinal Chemistry Letters · 2016
Typearticle
Languageen
FieldMedicine
TopicCytomegalovirus and herpesvirus research
Canadian institutionsBoehringer Ingelheim (Canada)
FundersBoehringer Ingelheim
KeywordsMetabolic stabilityHuman cytomegalovirusPharmacokineticsViral replicationPotencyViral life cycleDrug discoveryCytomegalovirusPharmacologyHigh-throughput screeningChemistryMechanism of actionVirusBiochemistryVirologyBiologyIn vitroHerpesviridaeViral disease

Abstract

fetched live from OpenAlex

A high-throughput screen based on a viral replication assay was used to identify inhibitors of the human cytomegalovirus. Using this approach, hit compound 1 was identified as a 4 μM inhibitor of HCMV that was specific and selective over other herpes viruses. Time of addition studies indicated compound 1 exerted its antiviral effect early in the viral life cycle. Mechanism of action studies also revealed that this series inhibited infection of MRC-5 and ARPE19 cells by free virus and via direct cell-to-cell spread from infected to uninfected cells. Preliminary structure-activity relationships demonstrated that the potency of compound 1 could be improved to a low nanomolar level, but metabolic stability was a key optimization parameter for this series. A strategy focused on minimizing metabolic hydrolysis of the N1-amide led to an alternative scaffold in this series with improved metabolic stability and good pharmacokinetic parameters in rat.

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 score0.019
Threshold uncertainty score0.687

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0010.000
Bibliometrics0.0000.000
Science and technology studies0.0000.001
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 head0.021
GPT teacher head0.288
Teacher spread0.267 · 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

Citations6
Published2016
Admission routes1
Has abstractyes

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Same venueACS Medicinal Chemistry LettersSame topicCytomegalovirus and herpesvirus researchFrench-language works237,207