Species | Target name | Source | Bibliographic reference |
---|---|---|---|
Equus caballus | Cholinesterase | Starlite/ChEMBL | References |
Electrophorus electricus | Acetylcholinesterase | Starlite/ChEMBL | References |
Species | Potential target | Known druggable target | Length | Alignment span | Identity |
---|---|---|---|---|---|
Onchocerca volvulus | Galectin homolog | Cholinesterase | 574 aa | 531 aa | 39.7 % |
Onchocerca volvulus | Acetylcholinesterase | 633 aa | 648 aa | 25.3 % | |
Schistosoma japonicum | ko:K01050 cholinesterase [EC3.1.1.8], putative | Cholinesterase | 574 aa | 577 aa | 36.9 % |
Echinococcus granulosus | BC026374 protein S09 family | Acetylcholinesterase | 633 aa | 690 aa | 31.7 % |
Brugia malayi | Carboxylesterase family protein | Acetylcholinesterase | 633 aa | 620 aa | 28.4 % |
Schistosoma mansoni | gliotactin | Cholinesterase | 574 aa | 587 aa | 27.9 % |
Echinococcus multilocularis | BC026374 protein (S09 family) | Acetylcholinesterase | 633 aa | 690 aa | 32.3 % |
Echinococcus granulosus | neuroligin | Cholinesterase | 574 aa | 492 aa | 24.4 % |
Echinococcus multilocularis | neuroligin | Acetylcholinesterase | 633 aa | 507 aa | 23.9 % |
Drosophila melanogaster | CG10175 gene product from transcript CG10175-RE | Acetylcholinesterase | 633 aa | 549 aa | 30.4 % |
Onchocerca volvulus | Cholinesterase | 574 aa | 551 aa | 29.9 % | |
Brugia malayi | Carboxylesterase family protein | Acetylcholinesterase | 633 aa | 517 aa | 25.1 % |
Onchocerca volvulus | Putative nuclear protein | Cholinesterase | 574 aa | 572 aa | 40.9 % |
Onchocerca volvulus | Molybdopterin synthase catalytic subunit homolog | Acetylcholinesterase | 633 aa | 576 aa | 28.8 % |
Onchocerca volvulus | Carnitine O-palmitoyltransferase 2, mitochondrial homolog | Cholinesterase | 574 aa | 554 aa | 36.1 % |
Loa Loa (eye worm) | hypothetical protein | Acetylcholinesterase | 633 aa | 576 aa | 23.4 % |
Brugia malayi | Carboxylesterase family protein | Cholinesterase | 574 aa | 538 aa | 31.4 % |
Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | Acetylcholinesterase | 633 aa | 622 aa | 24.9 % |
Onchocerca volvulus | Cholinesterase | 574 aa | 578 aa | 25.3 % | |
Loa Loa (eye worm) | hypothetical protein | Acetylcholinesterase | 633 aa | 597 aa | 25.1 % |
Species | Potential target | Raw | Global | Species |
---|---|---|---|---|
Plasmodium vivax | histone deacetylase 1, putative | 0.0261 | 0.0226 | 1 |
Schistosoma mansoni | histone deacetylase 4 5 | 0.0218 | 0.0127 | 0.0127 |
Giardia lamblia | Hypothetical protein | 0.263 | 0.5746 | 1 |
Entamoeba histolytica | phosphoglycerate mutase family protein, putative | 0.263 | 0.5746 | 1 |
Trichomonas vaginalis | histone deacetylase, putative | 0.0261 | 0.0226 | 0.5 |
Echinococcus multilocularis | histone deacetylase 6 | 0.0225 | 0.0143 | 0.0143 |
Echinococcus multilocularis | histone deacetylase 3 | 0.0261 | 0.0226 | 0.0226 |
Leishmania major | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein | 0.1902 | 0.4048 | 0.3972 |
Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0261 | 0.0226 | 0.5 |
Trypanosoma cruzi | 6-phosphofructo-2-kinase 1 | 0.4382 | 0.9825 | 0.9822 |
Trypanosoma brucei | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.1902 | 0.4048 | 0.3972 |
Loa Loa (eye worm) | hypothetical protein | 0.4457 | 1 | 1 |
Mycobacterium ulcerans | fructose-2,6-bisphosphatase GpmB | 0.263 | 0.5746 | 0.5 |
Echinococcus granulosus | histone deacetylase 7 | 0.0218 | 0.0127 | 0.0127 |
Trypanosoma cruzi | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.4457 | 1 | 1 |
Trypanosoma brucei | histone deacetylase 1 | 0.0261 | 0.0226 | 0.01 |
Echinococcus granulosus | histone deacetylase 6 | 0.0225 | 0.0143 | 0.0143 |
Trichomonas vaginalis | histone deacetylase, putative | 0.0261 | 0.0226 | 0.5 |
Echinococcus multilocularis | 6 phosphofructo 2 kinase:fructose 2 | 0.4457 | 1 | 1 |
Brugia malayi | histone deacetylase 1 (HD1) | 0.0261 | 0.0226 | 1 |
Trypanosoma cruzi | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.1902 | 0.4048 | 0.3972 |
Giardia lamblia | Hypothetical protein | 0.263 | 0.5746 | 1 |
Leishmania major | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.4382 | 0.9825 | 0.9822 |
Echinococcus multilocularis | histone deacetylase 6 | 0.0218 | 0.0127 | 0.0127 |
Schistosoma mansoni | histone deacetylase hda2 | 0.0225 | 0.0143 | 0.0143 |
Loa Loa (eye worm) | hypothetical protein | 0.0261 | 0.0226 | 0.0226 |
Echinococcus multilocularis | histone deacetylase 7 | 0.0218 | 0.0127 | 0.0127 |
Brugia malayi | Histone deacetylase family protein | 0.0218 | 0.0127 | 0.5633 |
Loa Loa (eye worm) | hypothetical protein | 0.4382 | 0.9825 | 0.9825 |
Onchocerca volvulus | 0.4457 | 1 | 0.5 | |
Loa Loa (eye worm) | histone deacetylase | 0.0218 | 0.0127 | 0.0127 |
Echinococcus granulosus | histone deacetylase 3 | 0.0261 | 0.0226 | 0.0226 |
Mycobacterium ulcerans | hypothetical protein | 0.263 | 0.5746 | 0.5 |
Leishmania major | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.4457 | 1 | 1 |
Trichomonas vaginalis | histone deacetylase, putative | 0.0261 | 0.0226 | 0.5 |
Trypanosoma brucei | 6-phosphofructo-2-kinase 2 | 0.4382 | 0.9825 | 0.9822 |
Brugia malayi | Histone deacetylase 1 | 0.0261 | 0.0226 | 1 |
Loa Loa (eye worm) | histone deacetylase 1 | 0.0261 | 0.0226 | 0.0226 |
Echinococcus multilocularis | histone deacetylase 1 | 0.0261 | 0.0226 | 0.0226 |
Echinococcus granulosus | histone deacetylase 6 | 0.0218 | 0.0127 | 0.0127 |
Leishmania major | histone deacetylase, putative | 0.0261 | 0.0226 | 0.01 |
Echinococcus multilocularis | histone deacetylase | 0.0218 | 0.0127 | 0.0127 |
Trichomonas vaginalis | histone deacetylase, putative | 0.0261 | 0.0226 | 0.5 |
Trypanosoma cruzi | histone deacetylase 1, putative | 0.0261 | 0.0226 | 0.01 |
Trichomonas vaginalis | histone deacetylase, putative | 0.0261 | 0.0226 | 0.5 |
Trypanosoma brucei | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.4457 | 1 | 1 |
Schistosoma mansoni | histone deacetylase | 0.0261 | 0.0226 | 0.0226 |
Loa Loa (eye worm) | histone deacetylase 7A | 0.0218 | 0.0127 | 0.0127 |
Echinococcus granulosus | histone deacetylase | 0.0218 | 0.0127 | 0.0127 |
Brugia malayi | histone deacetylase 3 (HD3) | 0.0261 | 0.0226 | 1 |
Brugia malayi | Histone deacetylase family protein | 0.0218 | 0.0127 | 0.5633 |
Leishmania major | histone deacetylase, putative | 0.0261 | 0.0226 | 0.01 |
Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0261 | 0.0226 | 0.5 |
Schistosoma mansoni | histone deacetylase 4 5 | 0.0218 | 0.0127 | 0.0127 |
Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0261 | 0.0226 | 0.5 |
Trypanosoma cruzi | 6-phosphofructo-2-kinase 1 | 0.4382 | 0.9825 | 0.9822 |
Schistosoma mansoni | 6-phosphofructokinase | 0.4457 | 1 | 1 |
Trypanosoma cruzi | histone deacetylase 1, putative | 0.0261 | 0.0226 | 0.01 |
Toxoplasma gondii | histone deacetylase HDAC2 | 0.0261 | 0.0226 | 1 |
Plasmodium falciparum | histone deacetylase 1 | 0.0261 | 0.0226 | 1 |
Loa Loa (eye worm) | histone deacetylase 3 | 0.0261 | 0.0226 | 0.0226 |
Trypanosoma cruzi | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.4457 | 1 | 1 |
Echinococcus granulosus | histone deacetylase 1 | 0.0261 | 0.0226 | 0.0226 |
Echinococcus multilocularis | histone deacetylase 6 | 0.0218 | 0.0127 | 0.0127 |
Loa Loa (eye worm) | hypothetical protein | 0.2555 | 0.557 | 0.557 |
Schistosoma mansoni | histone deacetylase | 0.0261 | 0.0226 | 0.0226 |
Trichomonas vaginalis | histone deacetylase, putative | 0.0261 | 0.0226 | 0.5 |
Toxoplasma gondii | histone deacetylase HDAC3 | 0.0261 | 0.0226 | 1 |
Trypanosoma cruzi | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.1902 | 0.4048 | 0.3972 |
Echinococcus granulosus | histone deacetylase 6 | 0.0218 | 0.0127 | 0.0127 |
Activity type | Activity value | Assay description | Source | Reference |
---|---|---|---|---|
Activity (ADMET) | = 49.2 U/L | Hepatotoxicity in ICR mouse assessed as increase in ASAT level at 0.2 mg/100 g body weight, ig after 24 hrs (Rvb = 43.5 +/- 6.2 U/L) | ChEMBL. | 23541836 |
IC50 (binding) | = 2.5 nM | Inhibition of equine serum BChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method | ChEMBL. | 23541836 |
IC50 (binding) | = 9.1 nM | Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method | ChEMBL. | 23541836 |
Ki (binding) | = 1.7 nM | Competitive inhibition of equine serum BChE by Lineweaver Burk reciprocal plot analysis in presence of acetylcholine | ChEMBL. | 23541836 |
Ki (binding) | = 16.1 nM | Mixed-type inhibition of electric eel AChE by Lineweaver Burk reciprocal plot analysis in presence of acetylcholine | ChEMBL. | 23541836 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.