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Rational Development of Thyroid Receptor Antagonists

Award Information
Agency: Department of Health and Human Services
Branch: National Institutes of Health
Contract: 2R42DK059041-02
Agency Tracking Number: DK059041
Amount: $0.00
Phase: Phase I
Program: STTR
Solicitation Topic Code: N/A
Solicitation Number: N/A
Solicitation Year: N/A
Award Year: 2003
Award Start Date (Proposal Award Date): N/A
Award End Date (Contract End Date): N/A
Small Business Information
STE. 300 STE. 300
La Jolla, CA 92037
United States
HUBZone Owned: No
Woman Owned: No
Socially and Economically Disadvantaged: No
Principal Investigator
 (858) 625-2000
Business Contact
Phone: (858) 625-2000
Research Institution
550 1ST AVE
NEW YORK, NY 10016
United States

 Nonprofit College or University

DESCRIPTION (provided by applicant): Molsoft proposes to develop antagonist lead molecules against the thyroid hormone receptor (TR) with IC50s in the low nanoM range and favorable bioavailability, specificity, and toxicity profiles. Proof of concept was achieved in Phase I Molsoft's virtual ligand screening technology allowed the discovery of 14 small molecule TR antagonists displaying extreme structural diversity, with IC50s ranging from 4 to 30 microM Additionally, the test-case lead optimization scheme designed in Phase I, based on generating focused virtual libraries of molecules easily amenable to organic parallel synthesis, resulted in rapid identification of 2nd generation hits with IC50 in the nanomolar range In Phase II, we propose to conduct full-scale optimization cycles of up to 3 of the hits identified in Phase I We expect that the synergistic efforts of computer modeling specialists at Molsoft, organic parallel synthesis, and TR biology experts at New York University, validated in Phase I, will produce low nanomolar hits in Phase II Additionally, a series of computational tools, in vitro characterization, and preliminary animal studies will be used to evaluate the bioavailability, specificity, and toxicity of active molecules and identify new chemical entities with enhanced likelihood of leading to successful clinical candidates attractive to the pharmaceutical industry.

* Information listed above is at the time of submission. *

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