The required attribution should contain the url of the ChEMBL resource, and also the release version, e.g.:
ChEMBL data is from http://www.ebi.ac.uk/chembl - the version of ChEMBL is ChEMBL_07.
This should be visible on the entry portal for a web resource in which ChEMBL is integrated, or contained with the documentation for any further distribution.
On September 21st, the FDA approved Fingolimod (previously known as FTY-720) for the treatment of relapsing forms of multiple sclerosis (MS). Fingolimod is marketed under the name Gilenya and is the first oral drug that can slow the progression of MS.
MS is a chronic autoimmune disorder affecting the central nervous system (CNS) and causing a broad spectrum of neurological symptoms ranging from numbness of the limbs and muscle weakness to cognitive impairment, depression, and a broad spectrum of other disorders. People suffering from MS experience inflammatory reactions which damage the myelin sheath surrounding the axons of nerve cells. The inflicted lesions impair the transmission of action potentials and ultimately perturb normal function of the CNS.
Upon administration, Fingolimod is phosphorylated by sphingosine kinase (Uniprot: Q9NRA0) to form the the active metabolite Fingolimod-phosphate - Fingolimod is therefore a prodrug. Fingolimod-phosphate binds the sphingosine 1-phosphate receptors S1PR-1, S1PR3, S1PR4 and S1PR5 (Uniprot: P21453,Q99500, O95977, Q9H228) with high affinity and thereby blocks the capacity of leukocytes to migrate from lymph nodes into the peripheral blood. These receptors are also known as EDG receptors, and are all members of the rhodospin-like GPCR family (PFAM: PF00001), the largest single historical successful family of drug targets (GPCR SARfari: S1PR-1 (aka. EDG1)). The curative mechanism underlying Fingolimod's therapeutic effect is unknown but may involve a reduced migration of lymphocytes into the CNS.
The chemical structure of Fingolimod was derived from the natural product Myriocin (a natural product, first isolated from the fungus Isaria sinclairii), which is known as an immune suppressor and inhibitor of the sphingosine biosynthesis. Myriocin is a structural analogue of sphingosine.
The approved medication Gilenya is an oral capsule containing 0.56mg of the hydrochloride salt of Fingolimod which is equivalent to 0.5mg of Fingolimod. Dosage is 0.5mg per day - equivalent to 1.6 umol.
The peak concentration of Fingolimod in the blood is reached after 12 to 17 hours (TMAX) after oral administration and steady-state concentrations are reached after 1-2 months of daily oral administration, and are around ten-fold higher than from a single dose. Fingolimod is highly absorbed, having a bioavailability of 93%, and is also highly protein bound >99.7%, and has a high volume of distribution (Vd) of 1200L. The apparent half-life is 6 to 9 days, with a clearance of 6.3L.hr-1. Metabolisation of Fingolimod follows a main route of fatty acid-like degradation after oxidative biotransformation mainly by CYP4F2 (Uniprot: P78329).
Adverse side effects include headaches, diarrhea, reduced heart rate and atriventricular blocks, a higher risk of infections, macular edema, resipiratory effects and hepatic effects.
Continuing the pattern of short blog posts (lots of overdue paper reviews and grants to do), ChEMBL_07, containing 2,948,069 bioactivities has just been attached to the web front end. Database dumps for the ftp site are being prepared now, and will be available, once tested, next week.
Congratulations to the SGC and their benevolent funders on the milestone release of their 1,000th structure 2XML. More details are available on the press release.
We are anticipating engaging two/three contractors to work on a number of very exciting collaborative projects which will significantly augment the content and scope of the ChEMBL data. The work will be located at our facilities here at the Wellcome Trust Genome Campus (you will need to have existing right of residence and right to seek employment within the United Kingdom for these contractor positions), and we hope to start work before the winter holiday season. These offer the chance to work within a friendly, Open Access/Open Data team committed to developing novel and innovative precompetitive solutions for private and public sector drug discovery.
We are looking for creative developers/scientists with existing skills covering significant elements of the following - perl/python, Linux, handling of biological and chemical structural data, ChEMBL, Matlab / Octave / R, MySQL / Oracle / SQL / PL/SQL, GO, MESH, blast, MVC development techniques, UniProt, Pfam, PDBe, Ensembl, Stitch, drug properties, drug targets, DMPK, etc.
If you are interested in being considered for these contractor positions, please send us a cv/resume. Any submissions from employment agencies will not be considered, sorry!
It would be good to try and collect sites that have integrated, mirrored, processed, or derived online tools from the ChEMBL bioactivity data - we'll maintain a list of these on our website. Please mail us the url of any sites you know of, or if you would like listed?
We are pleased to announce the release of GPCR SARfari. GPCR SARfari is a web based workbench focused on Class A G Protein-Coupled Receptors (Rhodopsin-like). The system currently contains:
912 protein sequences
546,467 bioactivity data points
118,834 compounds
The bioactivty and compound data stored in GPCR SARfari has been taken from the latest release of the ChEMBL database. You can query this data directly via the interface, or download it from the links provided on this page.
The system is very similar to Kinase SARfari, so if you are familiar with the kinase version, you should have no problems navigating around GPCR SARfari. If there is enough interest we will also be happy to set up a webinar describing how to use both systems, please mail us in this is something you might be interested in.
The data content in ChEMBL is licensed under a highly permissive Creative Commons license - specifically the "CC Attribution-ShareAlike 3.0 Unported license"
We are pleased to announce the release of GPCR SARfari. GPCR SARfari is a web based workbench focused on Class A G Protein-Coupled Receptors (Rhodopsin-like). The system currently contains: 
