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Ion Channel Focused Library (Fingerprint Similarity)

Ion channels are transmembrane transport proteins expressed in almost all living cells. They are among the most important therapeutic drug targets for treating different pathophysiologies. Historically, however, the development of drugs targeting this protein class has been difficult. Several challenges associated with small molecule drug discovery include the validation of new ion channel targets and the identification of acceptable medicinal chemistry leads. Despite some important drugs in clinical use today, as a class, ion channels remain underexploited in drug discovery, and many existing drugs are poorly selective with significant toxicities or suboptimal efficacy.

Tackling this problem, Life Chemicals has applied various tools to predict ion channel modulators among compounds in its HTS Compound Collection and designed this Ion Channel Compound Library of around 5,000 structurally diverse screening compounds (Fig. 1). The compound collection is aimed at contributing to high throughput screening (HTS) and high content screening (HCS) in ion channel drug discovery. This Screening Set contains drug-like molecules that are ion channel inhibitors or activators, the full list of drug targets is reported in Table 1.

The compound selection can be customized based on your requirements, cherry picking is available.

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Compound selection

Initially, about 50,000 referent compounds with reported ion channel-related activity (agonists/antagonists) were obtained from the ChEMBL database. Compounds with different levels (low, moderate, and high) of activity against ion channels were kept to achieve maximum diversity in the Screening Library. Then the similarity search of the reference set has been performed against Life Chemicals HTS Compound Collection, employing 2D molecular fingerprints and the Tanimoto ≥ 0.85 threshold. A maximum of 50 analogs per hit have been allowed. The resulting compound set was filtered by the Lipinski's Rule of Five to keep only drug-like screening compounds. PAINS and molecules with "bad" and reactive groups have been filtered out to result in around 5,000 structurally diverse molecules with potential ion channel modulation activity.

Representative compounds from the Life Chemicals Ion Channel Focused Library.

Fig 1. Potential ion channel modulators from the Life Chemicals Ion Channel Focused Library (Fingerprint Similarity).

Table 1. Ion channel targets potentially inhibited by the selected screening molecules:

  • Acetylcholine receptor
  • Acetylcholine receptor protein alpha chain
  • Acetylcholine receptor protein delta chain
  • Acetylcholine receptor protein epsilon chain
  • Acetylcholine receptor; alpha1/beta1/delta/gamma
  • Acid-sensing ion channel 1
  • Acid-sensing ion channel 1/2
  • Amiloride-sensitive cation channel 3
  • Annexin A2/S100-A10
  • Anoctamin-1
  • Apoptosis regulator Bcl-2
  • Apoptosis regulator Bcl-X
  • Aquaporin-4
  • Benzodiazepine receptors; peripheral & central
  • Calcium-activated potassium channel subunit alpha-1
  • Cholesteryl ester transfer protein
  • Cystic fibrosis transmembrane conductance regulator
  • Fibroblast growth factor 14/SCN8A
  • GABA A receptor alpha-1/beta-1/gamma-2
  • GABA A receptor alpha-2/beta-2/gamma-2
  • GABA A receptor alpha-3/beta-2/gamma-2
  • GABA receptor alpha-1 subunit
  • GABA receptor alpha-2 subunit
  • GABA receptor alpha-6 subunit
  • GABA receptor gamma-1 subunit
  • GABA receptor rho-1 subunit
  • GABA receptor subunit
  • GABA-A receptor; agonist GABA site
  • GABA-A receptor; alpha-1/beta-2/gamma-2
  • GABA-A receptor; alpha-1/beta-3/gamma-2
  • GABA-A receptor; alpha-2/beta-3/gamma-2
  • GABA-A receptor; alpha-3/beta-3/gamma-2
  • GABA-A receptor; alpha-5/beta-3/gamma-2
  • GABA-A receptor; alpha-6/beta-3/gamma-2
  • GABA-A receptor; anion channel
  • GABA-C receptor
  • Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta
  • Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/delta
  • Gamma-aminobutyric acid receptor subunit alpha-3/beta-3
  • Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/theta
  • Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2
  • Gamma-aminobutyric acid receptor subunit alpha-4/beta-3/delta
  • Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2
  • Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta
  • Gamma-aminobutyric acid receptor subunit alpha-6/beta-3
  • Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta
  • Gamma-secretase
  • Glutamate (NMDA) receptor subunit zeta 1
  • Glutamate [NMDA] receptor
  • Glutamate [NMDA] receptor subunit 3A
  • Glutamate [NMDA] receptor subunit epsilon 2
  • Glutamate [NMDA] receptor subunit epsilon 3
  • Glutamate NMDA receptor
  • Glutamate NMDA receptor; Grin1/Grin2a
  • Glutamate NMDA receptor; Grin1/Grin2b
  • Glutamate NMDA receptor; Grin1/Grin2c
  • Glutamate receptor AMPA 1/2
  • Glutamate receptor AMPA 3/4
  • Glutamate receptor ionotropic AMPA
  • Glutamate receptor ionotropic kainate 1
  • Glutamate receptor ionotropic kainate 2
  • Glutamate receptor ionotropic kainate 3
  • Glutamate receptor ionotropic kainate 5
  • Glutamate receptor ionotropic, AMPA
  • Glutamate receptor ionotropic, AMPA 1
  • Glutamate receptor ionotropic, AMPA 2
  • Glutamate receptor ionotropic, AMPA 3
  • Glutamate receptor ionotropic, AMPA 4
  • Glutamate receptor ionotropic, kainate
  • Glycine receptor alpha-3/beta
  • Glycine receptor subunit alpha-1
  • GRIA1/CACNG8
  • HERG
  • Influenza virus A matrix protein M2
  • Ion channel NompC
  • Ionotropic glutamate receptor NMDA 1/2D
  • Kir3.1/Kir3.2
  • Kir3.1/Kir3.4
  • Matrix protein 2
  • MCOLN3 protein
  • Neuronal acetylcholine receptor
  • Neuronal acetylcholine receptor protein alpha-10 subunit
  • Neuronal acetylcholine receptor protein alpha-4 subunit
  • Neuronal acetylcholine receptor protein alpha-7 subunit
  • Neuronal acetylcholine receptor; alpha2/beta2
  • Neuronal acetylcholine receptor; alpha2/beta4
  • Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3
  • Neuronal acetylcholine receptor; alpha3/beta2
  • Neuronal acetylcholine receptor; alpha3/beta4
  • Neuronal acetylcholine receptor; alpha4/beta2
  • Neuronal acetylcholine receptor; alpha4/beta4
  • Nicotinic acetylcholine receptor alpha 5 subunit
  • Nicotinic acetylcholine receptor alpha-4/beta-2
  • N-type calcium channel alpha-1b/alpha2delta-1/beta-1b
  • P2X purinoceptor 1
  • P2X purinoceptor 3
  • P2X purinoceptor 7
  • Phospholipid transfer protein
  • Potassium channel subfamily K member 18
  • Potassium channel subfamily K member 2
  • Potassium channel subfamily K member 3
  • Potassium channel subfamily K member 9
  • Potassium voltage-gated channel subfamily H member 3
  • Potassium voltage-gated channel subfamily KQT member 2/member 3
  • Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1
  • Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4
  • Ryanodine receptor 2
  • Ryanodine receptor 3
  • Serotonin (5-HT) receptor
  • Serotonin 3 (5-HT3) receptor
  • Serotonin 3a (5-HT3a) receptor
  • Serotonin 3b (5-HT3b) receptor
  • Short transient receptor potential channel 3
  • Short transient receptor potential channel 4
  • Short transient receptor potential channel 5
  • Short transient receptor potential channel 6
  • Small conductance calcium-activated potassium channel protein 3
  • Sodium channel alpha subunits; brain (Types I, II, III)
  • Sodium channel protein type I alpha subunit
  • Sodium channel protein type II alpha subunit
  • Sodium channel protein type III alpha subunit
  • Sodium channel protein type IV alpha subunit
  • Sodium channel protein type IX alpha subunit
  • Sodium channel protein type V alpha subunit
  • Sodium channel protein type X alpha subunit
  • Sodium/potassium-transporting ATPase
  • Transient receptor potential cation channel subfamily A member 1
  • Transient receptor potential cation channel subfamily M member 2
  • Transient receptor potential cation channel subfamily M member 7
  • Transient receptor potential cation channel subfamily M member 8
  • Transient receptor potential cation channel subfamily V member 3
  • Transient receptor potential cation channel subfamily V member 4
  • Vanilloid receptor
  • Vanilloid receptor 1
  • Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b
  • Voltage-dependent L-type calcium channel subunit alpha-1C
  • Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1
  • Voltage-gated L-type calcium channel
  • Voltage-gated L-type calcium channel alpha-1C subunit
  • Voltage-gated L-type calcium channel alpha-1S subunit
  • Voltage-gated N-type calcium channel alpha-1B subunit
  • Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
  • Voltage-gated potassium channel subunit Kv1.3
  • Voltage-gated potassium channel subunit Kv1.5
  • Voltage-gated potassium channel subunit Kv7.1
  • Voltage-gated potassium channel subunit Kv7.2
  • Voltage-gated potassium channel subunit Kv7.4
  • Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK)
  • Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3)
  • Voltage-gated sodium channel
  • Voltage-gated T-type calcium channel alpha-1G subunit
  • Voltage-gated T-type calcium channel alpha-1H subunit
  • Voltage-gated T-type calcium channel alpha-1I subunit
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