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Overview

Basic Info

Drug Type

Small molecule drug

Synonyms

Target

ROCK1

Action

inhibitors

Mechanism

ROCK1 inhibitors(Rho-associated protein kinase 1 inhibitors)

Therapeutic Areas

Infectious DiseasesOther Diseases

Active Indication

Trypanosomiasis, African

Inactive Indication-

Originator Organization

Northeastern University

Active Organization

Northeastern University

Inactive Organization-

License Organization-

Drug Highest PhasePreclinical

First Approval Date-

Regulation-

Structure/Sequence

Molecular FormulaC12H13N5

InChIKeySUFCXVOCIXGJIT-UHFFFAOYSA-N

CAS Registry2649909-03-3

Author: Oehme, Daniel P. ; Gamarro, Francisco ; Diaz, Rosario ; Gomez-Liñan, Claudia ; Bosch-Navarrete, Cristina ; Rojas-Barros, Domingo ; Navarro, Miguel ; Pérez-Moreno, Guiomar ; Martinez-Martinez, Maria Santos ; Quotadamo, Antonio ; Swaminathan, Uma ; González-Pacanowska, Dolores ; Ceballos-Pérez, Gloria ; Ruiz-Perez, Luis Miguel ; García-Hernández, Raquel ; Ferrins, Lori ; Pollastri, Michael P. ; Saura, Andreu ; Manzano, Pilar ; Cordon-Obras, Carlos

Human African trypanosomiasis is among the World Health Organization's designated neglected tropical diseases. Repurposing strategies are often employed in academic drug discovery programs due to financial limitations, and in this instance, we used human kinase inhibitor chemotypes to identify substituted 4-aminoazaindoles, exemplified by 1. Structure-activity and structure-property relationship analysis, informed by cheminformatics, identified 4s as a potent inhibitor of Trypanosoma brucei growth. While 4s appeared to be fast acting and cidal in the in vitro assays, it failed to cure a murine model of infection. Preliminary efforts to identify the potential mechanism of action of the series pointed to arginine kinase, though, as we demonstrate, this does not appear to be the sole target of our compounds. This comprehensive approach to drug discovery, encompassing cheminformatics, structure-potency and structure-property analysis, and pharmacophore identification, highlights our multipronged efforts to identify novel lead compounds for this deadly disease.

100 Deals associated with NEU-1225

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