ActiSpace - Largest Biologically Active Compound Collection

As one of the fields generating a massive amount of information, modern drug discovery has moved into the era of big data. Today, web-based publicly accessible databases can contain unprecedented number of molecules. Many of these databases have millions of bioactivity data points (such as IC50 or Ki) derived from large-scale biological experiments, clinical trials and medical records, and data are shared and proliferated between them.

Such data creates a starting point for large scale machine learning and target inference methods, and it has enabled computational inference to be more relevant to real-world biomedical research, particularly identification of therapeutic targets and drugs for specific diseases and clinical scenarios. Collections of compounds with annotated bioactivity are especially useful in high-content (HCS) or phenotypic screening for identification of drug target or disease mechanism. Also, such compounds is a necessary tool in many other applications such as studying molecular pathways, cellular processes, protein-protein interactions or investigation of existing drugs for new therapeutic purposes.

The ActiSpace Bioactive Compound Library has been designed to maximally cover the bioactivity space available to date. Consisting of almost 200,000 compounds with experimentally confirmed biological activity, this library is the biggest one of this type available on the market (Fig. 1). Whether you are running a massive phenotypic or HCS screening, or just require a limited number of specific actives for target validation and proof of concept studies, or need a control for your experiment – look no further. With the ActiSpace Library, we have got you covered.


  • Annotated bioactive compound library of almost 200,000 compounds in total
  • Includes 2,500 known drugs and drug candidates
  • Covers 7,500 targets, 1,300 organisms
  • Highly diverse and customizable
  • Available in stock for prompt delivery




 Fig. 1. With its ~200,000 bioactive compounds, the ActiSpace Library covers 7,500 targets from 1,300 organisms.


What makes the ActiSpace Library the best choice?

1. Fully annotated

Along with the key physico-chemical propertie, ActiSpace Library of about 200,000 compounds includes all information on the drug targets, organisms, clinical trials and a link to a full compound profile. Details on each compound activity (numerical values) and the assay it was evaluated in are available on request. The Library includes over 2,500 known drugs and compounds with at least Phase I clinical trials.

 ActiSpace active compounds library structures annotation

Fig. 2. Preview of the ActiSpace Library annotation.

2. Thoroughly classified

GPCRs, Kinases, Epigenetic Targets etc – 23 categories in total, each is focused against a specific class of targets or organisms. Do not see the category of your interest? Let us know and we will bring it to you.

Library Number of Compounds
ActiSpace Protein Kinase  13,000
ActiSpace Serine protease 6,400
ActiSpace Metallo protease 1,200
ActiSpace Cysteine protease 6,200
ActiSpace Potassium channels 800
ActiSpace Protein Phosphatase 1,599
ActiSpace Membrane receptor 17,000
ActiSpace Epigenetic regulator 41,000
ActiSpace Transcription factor 22,500
ActiSpace Ion channel 3,700
ActiSpace Transporter 9,300
ActiSpace Family A G protein-coupled receptor 10,900
ActiSpace Protease 13,500
ActiSpace Ligand-gated ion channel 1,100
ActiSpace Voltage-gated ion channel 2,400
ActiSpace Phosphodiesterase 51,100
ActiSpace Nuclear receptor 18,000
ActiSpace Peptide receptor (family B GPCR) 5,500
ActiSpace Protein methyltransferase 24,500
ActiSpace Bromodomain 13,400
ActiSpace Bacteria inquire
ActiSpace Fungi inquire
ActiSpace Viruses inguire

Contact us to select a custom subset of bioactive compounds for your specific needs.

3. Conveniently categorized

Library Description Number of Compounds
ActiSpace Select Represents highly-active compounds only (i.e., activity types such as IC50, Ki, EC50 etc are <=1 μM) 44,100
ActiSpace Drugs 1,500 FDA approved drugs, 1,000 drug candidates (Phase I-IV clinical trials) 2,500
ActiSpace Natural Products Bioactive compounds derived from natural sources (plant extracts etc.) inquire
ActiSpace Fragments Compounds with confirmed bioactivity for fragment-based drug discovery inquire
ActiSpace Covalent Binders Covalent inhibitors/activators that contain at least one covalent group inquire
ActiSpace Chelators Confirmed chelating agents inquire

Contact us to select a custom subset of bioactive compounds for your specific needs. 

4. Highly diverse

The chemical diversity is the key parameter when it comes to a high-scale screening campaign. Besides extremely wide bioactivity spectrum, the ActiSpace Library is characterized by very high chemical diversity of compound structures (Fig. 3) and enormous variability of chemical scaffolds (more than 67,000 unique scaffolds in total).


 ActiSpace active compounds library chemical diversity

Fig. 3. Chemical diversity of the ActiSpace Library derived from Tanimoto similarity matrix calculated on the base of Radial (ECFP) fingerprints. It identifies the nearest neighbour to each member of the ActiSpace and allows to visualize similarity distribution within the library. The vast majority of the compounds in AciSpace display low similarities (i.e., are highly diverse), and the average Tanimoto Index value over the library is 0.43.

5. Expandable by chemical analogs

Chemical space of analogs can be generated around any compound of your interest. Moreover, besides the regular screening compounds available in stock, the exclusive analogs from novel but synthetically feasible chemical space can be offered.

6. Available in any convenient format

We deliver the ActiSpace Library or its compound subset of any size as dry powders or DMSO solutions, in vials or plates. Please let us know your specific requirements – we are flexible with custom formatting.


 Please contact us to provide your specific needs, and our team of computational chemists and med-chem experts will be ready to help.


  • Annotated bioactive compound library of almost 200,000 compounds in total
  • Includes 2,500 known drugs and drug candidates
  • Covers 7,500 targets, 1,300 organisms
  • Available with various formatting options to meet any HTS/HCS/Phenotypic Screening requirements
  • Highly diverse and customizable
  • Available in stock for prompt delivery
  • Purity >90%; spectral data available

Product Sheet (PDF)

Product sheet with detailed description is available in PDF format

ActiSpace - Largest Biologically Active Compound Collection (PDF product sheet coming soon)

Get Files

The ActiSpace collection and its sub-libraries are available in XLS, CSV, PDF. Please contact us to obtain these libraries as well as the information on price and delivery.

Contact us

 The compounds are in stock for prompt delivery. Cherry-picking is available.