Searching and getting data from ChEMBL

 

Web interface

The ChEMBL web page provides flexible and easy access to ChEMBL’s core bioactivity data. You can perform searches using compound names, compound structures, target names, target sequences, bioactivity and target classes. Searching is via an encrypted and secure protocol.

Target search

You can browse all data relating to a particular protein target using the protein family classification tree, searching by keyword, or using the sequence similarity search option. You can filter the resulting data (for example by IC50 or Ki), download bioactivity data and identify interesting molecules on the basis of substructures, physicochemical properties, potency, and ligand efficiency.

Compound search

You can search for data on compounds of interest by drawing a molecular structure or substructure, or by inputting keywords or compound IDs. The results will list all molecules containing that substructure or molecules similar to the input structure. You can then identify molecules with interesting properties (such as their target interactions, selectivity, ADMET) and the data can be downloaded for further analysis.

Analysis of key gene families

The SARfaris (Kinase SARfari, GPCR SARfari) enable in-depth searching and analysis of target class data. You can browse families, search for specific protein or chemical (sub)structure and view binding sites, make comparisons with other related sequences and retrieve 3D structural data.

Neglected Tropical Disease (NTD) archive

You can search data on neglected tropical diseases using the ChEMBL-NTD interface. For instance, ChEMBL-NTD contains a data set of 13,500 compounds that are known to inhibit the growth of Plasmodium falciparum strain 3D7, which is one of the most deadly parasites that cause malaria in humans. This data set was donated by GlaxoSmithKline (GSK).

Data download

You can download ChEMBL data for free in a number of standard formats from our FTP site.