The ChEMBL-og

A new data load for kinase SARfari screening data has just been completed. There is a significant growth in both the number of inhibitors (28,016 vs. 17,028), and the number of assay data-points (147,478 vs. 68,861). It is available here Remember it is a test version only, and if you do find any problems, please mail them... Finally, there is a funny story behind the picture, which will emerge over the next few blog posts.

We have had a couple of mails about the exclusion of AbobotulinumtoxinA (aka Dysport) as a new NME in some of our analyses of drugs for 2009. This is a subtle case, and our treatment of AbobotulinumtoxinA is as follows - but basically it is not an NME. Recently the FDA required that, due to the non-interchangeability, and potential safety issues of Botulinum Toxin A products from different manufacturers, that differing non-proprietary names were required for these products, despite the fact that nominally they contain the same active ingredient (in this case a large protein therapeutic). So Botox, marketed by Allergan, now uses the non-proprietary name onabotulinumtoxinA, while for Dysport (approved during 2009) from Ipsen, uses the non-proprietary name abobotulinumtoxinA. Since they essentially just differ by manufacturer, and not by active ingredient, we have not considered Abobotulinum toxin as being a new NME approval.

We have recently been awarded an Innovative Medicines Initiative grant in the area of predictive toxicology - the project is called eTox. This is a very exciting project and will build an unprecedented collaborative database of rat toxicology data for a large number of clinical development candidates. It is also a chance to work in close collaboration with a network of some of the leading European academics, SMEs and pharmaceutical companies. We have two posts available under this funding. The first is for a scientist with experience of datamining and analysis of data, preferably with good experience of bioinformatics or chemoinformatics. The second post is for an informatician to build a data repository, and then populate this with deposited curated toxicology data. If you have any questions about the jobs, please feel free to mail us . The deadline for applications is 14th March 2010.

ATC code: A10BX07 Also approved in January is Liraglutide, on January 25th, under the trade name Victoza. Liraglutide, previously known as NN2211, is a glucagon-like peptide-1 (GLP-1) receptor agonist indicated as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus . People with this type of diabetes are often overweight, have high blood pressure and/or cholesterol and become insensitive to insulin. Type 2 diabetes is the commonest form of diabetes, and is a major health problem in 'developed' economies. Liraglutide ATC code is A10BX07 .  Liraglutide works by activating the GLP-1 receptor (GLP-1R), which in turn stimulates the adenylyl cyclase pathway leading to insulin release in the presence of elevated glucose concentrations. GLP-1R is a class-II GPCR (also known as secretin receptor family). Liraglutide is the second GLP-1 agonist approved for the treatment of type 2 diabetes, after Exenatide (marketed as Byetta...

The first FDA approval of this year is Tocilizumab, approved on January 8th, under the trade name Actemra. Tocilizumab is a first-in-class interleukin-6 (IL-6) receptor -inhibiting monoclonal antibody drug, and is indicated for the treatment of rheumatoid arthritis in adults who have had an inadequate response to one or more tumor necrosis factor (TNF) antagonist therapies. Rheumatoid arthritis is a chronic and debilitating, systematic inflammatory disorder, which affects principally synovial tissues. Tocilizumab ATC code is L04AC07 . Tocilizumab works by blocking the signalling of IL-6, an immune system soluble cytokine that is overproduced in patients with rheumatoid arthritis. Other biological therapies for RA include tumor necrosis factor-α (TNF-α) blockers ( e.g, Golimumab), IL-1 blockers ( e.g. , Anakinra), monoclonal antibodies against B cells (e.g., Rituximab) and T cell costimulation inhibitors ( e.g. , Abatacept). However, all these act through binding to differe...

Many thanks to the attendees on the Small Molecule Bioactivity Course at the EMBL-EBI last week. We have a big list of things to fix, a bigger list of things to think about, and despite thinking three weeks ago that we would never want to do the course again, are now looking forward to it again next year. We have made some minor interface changes, available at http://www.ebi.ac.uk/chembldb/index.php/ Frr those of you waiting for the interface/database webinars, something will be announced soon...