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Herein, structure\u2010based drug design efforts were aimed at identifying novel Hck inhibitors. First, an in\u2010house library of pyrazolo[3,4\u2010<jats:italic>d<\/jats:italic>]pyrimidine derivatives, which were previously shown to be dual Abl and <jats:italic>c<\/jats:italic>\u2010Src inhibitors, was analyzed by docking studies within the ATP binding site of Hck to select the best candidates to be tested in a cell\u2010free assay. Next, the same computational protocol was applied to screen a database of commercially available compounds. As a result, most of the selected compounds were found active against Hck, with <jats:italic>K<\/jats:italic><jats:sub>i<\/jats:sub> values ranging from 0.14 to 18.4\u2005\u03bc<jats:sc>M<\/jats:sc>, confirming the suitability of the computational approach adopted. Furthermore, selected compounds showed an interesting antiproliferative activity profile against the human leukemia cell line KU\u2010812, and one compound was found to block HIV\u20101 replication at sub\u2010toxic concentrations.<\/jats:p>","DOI":"10.1002\/cmdc.201300204","type":"journal-article","created":{"date-parts":[[2013,6,28]],"date-time":"2013-06-28T08:39:03Z","timestamp":1372408743000},"page":"1353-1360","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":21,"title":["Identification of Hck Inhibitors As Hits for the Development of Antileukemia and Anti\u2010HIV Agents"],"prefix":"10.1002","volume":"8","author":[{"given":"Cristina","family":"Tintori","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ilaria","family":"Laurenzana","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Francesco","family":"La\u2005Rocca","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Federico","family":"Falchi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fabio","family":"Carraro","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alba","family":"Ruiz","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jos\u00e9 A.","family":"Est\u00e9","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Miroslava","family":"Kissova","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Emmanuele","family":"Crespan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Giovanni","family":"Maga","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mariangela","family":"Biava","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chiara","family":"Brullo","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Silvia","family":"Schenone","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maurizio","family":"Botta","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2013,6,28]]},"reference":[{"key":"e_1_2_6_1_2","doi-asserted-by":"publisher","DOI":"10.1016\/0304-419X(96)00003-0"},{"key":"e_1_2_6_2_2","first-page":"2025","volume":"8","author":"Bolen J. 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