MultiTargetDB is a comprehensive database of multi-target drug molecules integrating data from ChEMBL 36, BindingDB, TTD (Therapeutic Target Database), DrugBank 5.1.15, and KEGG.

Currently containing 226,173 multi-target molecules and 6,761 protein targets with 683,991 activity records, it is the largest dedicated multi-target drug discovery database to date.

Multi-target molecule	A molecule with activity (pChEMBL ≥ 6.0) against ≥ 2 unique protein targets in Homo sapiens or pathogen organisms.
pChEMBL	Standardized activity metric: -log10(affinity value in Molar). Higher = stronger binding. pChEMBL 6 ≡ 1 μM, pChEMBL 9 ≡ 1 nM.
Clinical molecule	Multi-target molecules from TTD's gold-standard clinical dataset (approved/investigational drugs with known multi-target profiles).
Pfam stratification	Classification based on protein domains of a molecule's targets: Homologous (same Pfam family) or Cross-Family (different Pfam families).
Organism filter	Web interface shows only Human and Pathogen targets. Animal model targets are retained in the database but hidden from display.

Molecule Search

Search by InChIKey (full or partial), SMILES string, or compound name.

• Navigate to Molecules or use the top search bar
• Example: search imatinib by name, or KTUFNOKKBVMGRW by partial InChIKey

Target Search

Search by UniProt Accession, Gene Symbol, or Protein Name.

• Navigate to Targets
• Example: search EGFR or P00533

Target Combination Search

Find molecules that are active against multiple targets simultaneously.

• Navigate to Combo Search
• Add targets by typing gene symbols and selecting from autocomplete suggestions
• Choose AND logic (hits ALL targets) or OR logic (hits ANY target)
• Results include an activity matrix heatmap showing pChEMBL values across all selected targets

KEGG Pathways	Browse 370 KEGG pathways and see associated targets and their multi-target molecules.
KEGG Diseases	Browse 2,493 diseases and discover associated multi-target drug targets.
ATC Classification	Browse DrugBank drugs by WHO Anatomical Therapeutic Chemical (ATC) classification.
Network Visualization	Interactive Cytoscape.js network graphs: Co-occurrence: target-target co-occurrence network Bipartite: molecule-target interaction network Pathway: pathway-target-disease multi-layer network

Full interactive documentation: Swagger API Docs

Quick Examples

# Get molecule detail
curl https://your-server/api/v1/molecule/BJRANMBFDCJTTQ-UHFFFAOYSA-N

# Search molecules by name
curl "https://your-server/api/v1/search?q=imatinib&type=molecule"

# Search targets
curl "https://your-server/api/v1/search?q=EGFR&type=target"

# Target combination search (AND logic)
curl "https://your-server/api/v1/search/combination?targets=P00533,P04626,P35968&logic=and"

# Database statistics
curl https://your-server/api/v1/statistics

# Batch query (POST)
curl -X POST https://your-server/api/v1/batch \
  -H "Content-Type: application/json" \
  -d '{"inchikeys": ["BJRANMBFDCJTTQ-UHFFFAOYSA-N", "KTUFNOKKBVMGRW-UHFFFAOYSA-N"]}'