The ChEMBL-og

On September 4th, the FDA approved  bosutinib (marketed as Bosulif) for the treatment of patients with previously treated Philadelphia Chromosome-Positive (Ph+)  Chronic Myelogenous Leukemia (CML - cancer of the white blood cells). Chronic myelogenous leukemia is one of the four most common types of leukemia and is often associated with treatment with imatinib ( CHEMBL941 ) as an initial therapy. However, approximately one-third of patients do not achieve an optimal response with this standard treatment. In such cases, second generation Tyrosine Kinase Inhibitors are required, but only half of the treated patients show acceptable outcomes. The patients with poor responses to either of these treatments have now the possibility to receive bosutinib ( CHEMBL288441 ) as alternative therapy. As suggested by the '-tinib' prefix (USAN stem), bosutinib is a protein kinase inhibitor ( ATC:L01XE14 ). The molecule has a calculated logP of 3.88 and relative m...

On August 31, the FDA approved Enzalutamide for the treatment of castration-resistant prostate cancer. Prostate cancer affects predominantly men aged 50 years and older and is the sixth most frequent source of cancer-related deaths in men world-wide. The prostate is a gland located below the bladder that surrounds the urethra and secretes simple sugars, citrate, zinc and other constituents of liquid semen. Prostate cancer in many cases has only mild symptoms, even without treatment. Prostate cancer can be detected by measuring concentrations of the biomarker prostate specific antigen. Its progression stage is assessed by the widely established Gleason grading scheme . In many cases it is sufficient to monitor cancer progression without treatment. For aggressive tumors, various treatment options are available and include surgery, irradiation, cryosurgery, chemotherapy and hormonal therapy. Hormonal therapy relies on the tumor's dependence on androgen signalling, which can ...

For anyone who wasn't able to attend the Japanese language webinar hosted by Kaz Ikeda, we have provided a link to its recording. This webinar covers the basic use of the ChEMBL database with a particular focus on the interface and searching. The YouTube clip can be found here: Japanese Webinar Any questions, please feel free to contact chembl-help@ebi.ac.uk

On the occasion of the 3rd European Chemical Biology Society (ECBS) in Vienna, Rathnam Chaguturu, founding president of the International Chemical Biology Society (ICBS), announced the launch of this new society. You are cordially invited to become founding members by using the online registration at http://www.chemical-biology.org/join.html ICBS is offering free membership to all chemical biologists until the end of this year (whooooo!). Between October 4-5, ICBS is holding its first official conference in Cambridge MA: http://chemical-biology.org/images2/ICBS12/ICBS2012_Agenda_Cambridge_MA_USA_FINAL.pdf

Abstract submission is now open for the CINF sessions of the ACS National Meeting in New Orleans , LA, next April. Ian Bruno of the CCDC and I are chairing a session of Linkage of Bioinformatic and Chemoinformatic Data. Check it out , and get those abstracts in!

We have been asked several times for all the user-generated queries of ChEMBL - i.e. the structures sketched in to the interface that are then searched against the database. We will not (and in fact, physically can't) share these. Sorry. It is against both our institutional privacy policy, and standard Terms of Use, and also we've engineered the app to avoid us 'storing' any of this information where at all possible ( e.g. in avoiding /tmp type fluff, minimizing residency time in caches, etc. ). There are clearly some advantages in pooling or analysing website search data - it highlights interesting trends, something becoming more interesting to a user community can spot emerging events, etc . It can alert to flu outbreaks (there was a Science paper from google on this, don't have the reference handy though - you may be able to find it with google though.....). There is a huge interest in many sites that I use in tracking and analysing query terms and u...

ATC Code : L04AA 13 Wikipedia : Teriflunomide On September 12 th the FDA approved Teriflunomide (tradename AUBAGIO , ChEMBL973 ), an orally administered drug for the treatment of relapsing forms of Multiple Sclerosis (MS). Teriflunomide is an inhibitor of of pyrimidine synthesis by dihydroorotate dehydrogenase ( DHODH , Uniprot: Q02127 ) but is it not certain if this explains the effect of the drug on MS lesions. Teriflunomide inhibits rapidly dividing cells, which includes activated T lymphocytes thought to drive the MS disease process. The net effect of the inhibition of DHODH is that lymphocytes cannot accumulate sufficient pyrimidines for DNA synthesis. Additionally, Teriflunomide has been shown to inhibit the activation of nuclear factor kappaB and tyrosine kinases, but at doses higher than needed for the observed anti-inflammatory effects. Teriflunomide is the active metabolite of an already approved drug  Leflunomide (tradename Arava, ChEMBL960 ) ind...

We are pleased to announce that we have updated the ChEMBL RESTful Web Service API ( application programming interface ) with some more of the features that you - the ChEMBL users - have requested.  In particular, we have added support for the: Retrieval of compounds by Canonical SMILES string using HTTP POST *. Retrieval of compounds containing a particular substructure, as given by a Canonical SMILES string using HTTP POST *. Retrieval of a list of compounds similar, at a given cutoff percentage Tanimoto similarity, to one represented by a given Canonical SMILES string using HTTP POST *. Retrieval of larger compound images, as given by a compound ChEMBLID. The retrieved image can be easily re-sized using the 'dimensions' attribute of the endpoint. See the example URLs below. Inclusion of a 'synonyms' property on ChEMBL compound resources. This property will be set for compounds for which there are synonyms available. Sample urls: Retrieve a co...

ATC Code: A03A (incomplete) Wikipedia: Linaclotide On Agust 30, the FDA approved Linaclotide (tradename: Linzess ; Research Code: MD-1100, ASP-0456), a novel, first-in-class Guanylate Cyclase-C (GC-C) agonist indicated for the treatment in adults of irritable bowel syndrome with constipation (IBS-C), and chronic idiophatic constipation (CIC) . CIC is a diagnosis given to people who experience persistent constipation and do not respond to standard treatment. IBS-C is a subtype characterized by chronic abnominal pain, discomfort, bloating and alteration of bowel habits. Linaclotide exherts its therapeutic action by binding to GC-C, resulting in an increase in both intracellular and extracellular concentrations of cyclic guanosine monophosphate (cGMP) . Increase in intracellular cGMP stimulates secretion of chloride and bicarbonate into the intestinal lumen, mainly through activation of the cystic fibrosis transmembrane conductance regulator (CFTR) ion channel, resulting ...

Similar to the previous kinase post, this time for antibody containing therapeutics. If you'd like the data, let me know....