Detailed information for compound 1363405

Basic information

Technical information
  • TDR Targets ID: 1363405
  • Name: (8R,8aR)-6-amino-8-thiophen-3-yl-1,3,8,8a-tet rahydroisochromene-5,7,7-tricarbonitrile
  • MW: 308.358 | Formula: C16H12N4OS
  • H donors: 1 H acceptors: 3 LogP: 0.6 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1=C(N)C([C@@H]([C@@H]2C1=CCOC2)c1cscc1)(C#N)C#N
  • InChi: 1S/C16H12N4OS/c17-5-12-11-1-3-21-6-13(11)14(10-2-4-22-7-10)16(8-18,9-19)15(12)20/h1-2,4,7,13-14H,3,6,20H2/t13-,14+/m0/s1
  • InChiKey: DKODWWWXNVZULB-UONOGXRCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (8R,8aR)-6-amino-8-(3-thienyl)-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile
  • SMR000036502
  • MLS000080044
  • STOCK2S-82624

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Pre-SET motif family protein 0.0251 0.2659 0.2748
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0367 0.0365
Trypanosoma cruzi acetyl-CoA carboxylase 0.0526 0.6029 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.0135 0.0166
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0323 0.3545 0.3535
Onchocerca volvulus 0.0286 0.3086 1
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0115 0.0987 0.2498
Loa Loa (eye worm) hypothetical protein 0.01 0.0806 0.0821
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0115 0.0987 0.1802
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0115 0.0987 0.1676
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0323 0.3545 0.3457
Brugia malayi Thioredoxin reductase 0.0046 0.0135 0.0123
Toxoplasma gondii carbamoylphosphate synthetase 0.0073 0.0471 0.0456
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0073 0.0471 0.0341
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.3907 1
Leishmania major carbamoyl-phosphate synthase, putative 0.0073 0.0471 0.0341
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.169 0.4562
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0115 0.0987 0.0972
Plasmodium falciparum carbamoyl phosphate synthetase 0.0073 0.0471 0.0482
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.082 0.9635 1
Leishmania major carboxylase, putative 0.0323 0.3545 0.3457
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0115 0.0987 0.1802
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1344 0.138
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2659 0.2748
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0115 0.0987 0.1802
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0323 0.3545 0.5787
Schistosoma mansoni acetyl-CoA carboxylase 0.0849 1 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0115 0.0987 0.0496
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0115 0.0987 0.0864
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.9805 0.9804
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0323 0.3545 0.3457
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0115 0.0987 0.1446
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0323 0.3545 0.3545
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0115 0.0987 0.1446
Brugia malayi glutathione reductase 0.0046 0.0135 0.0123
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3907 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0323 0.3545 0.3535
Toxoplasma gondii pyruvate carboxylase 0.0323 0.3545 0.3535
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0115 0.0987 0.1446
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0135 0.0166
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.9805 0.9804
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0323 0.3545 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0853 0.2107
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0016 0.0016
Trypanosoma brucei unspecified product 0.0213 0.2185 0.2078
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3907 1
Schistosoma mansoni aspartate carbamoyltransferase 0.0073 0.0471 0.0456
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0115 0.0987 0.1802
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0073 0.0471 0.0641
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.3907 0.5
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0115 0.0987 0.2498
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0115 0.0987 0.0864
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.169 0.4057
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0313 0.0308
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.3907 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0323 0.3545 0.3457
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.0806 0.0791
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0323 0.3545 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0424 0.0424
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.0424 0.0409
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0323 0.3545 1
Loa Loa (eye worm) glutathione reductase 0.0046 0.0135 0.0123
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0323 0.3545 1
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.0806 0.0806
Trypanosoma brucei acetyl-CoA carboxylase 0.0849 1 1
Mycobacterium tuberculosis Probable reductase 0.0104 0.0853 0.2107
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0996 0.053
Mycobacterium ulcerans pyruvate carboxylase 0.0323 0.3545 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0115 0.0987 0.0972
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0073 0.0471 0.0571
Schistosoma mansoni pyruvate carboxylase 0.0323 0.3545 0.3535
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0849 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0313 0.0308
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.169 0.3111
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0853 0.2107
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0615 0.7119 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0313 0.0308
Toxoplasma gondii thioredoxin reductase 0.0046 0.0135 0.0118
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0323 0.3545 0.5787
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0323 0.3545 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.0424 0.0424
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0115 0.0987 0.0987
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.0806 0.0791
Chlamydia trachomatis biotin carboxylase 0.0294 0.318 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0115 0.0987 0.1802
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0135 0.0123
Brugia malayi Carboxyl transferase domain containing protein 0.082 0.9635 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0115 0.0987 0.0972
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3907 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3907 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0996 0.2525
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0115 0.0987 0.0496
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0115 0.0987 0.0496
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.0424 0.0294
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0115 0.0987 0.0864
Loa Loa (eye worm) hypothetical protein 0.006 0.0313 0.0308
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0073 0.0471 0.0456
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.0806 0.0821
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0849 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0996 0.2525
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3907 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0853 0.2107
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0073 0.0471 0.0456
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3907 1
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0073 0.0471 0.0151
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1344 0.138
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.0424 0.0849
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0615 0.7119 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0323 0.3545 0.3535
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0323 0.3545 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.3907 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3907 1
Echinococcus granulosus microtubule associated protein 2 0.0833 0.9805 0.9805
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0323 0.3545 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0853 0.2107
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0853 0.2107
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0115 0.0987 0.1802
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0079 0.0065
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0996 0.2525
Loa Loa (eye worm) hypothetical protein 0.0041 0.0079 0.0065
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3907 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0424 0.0409
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0142 0.0142
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0073 0.0471 0.0571
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0849 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0079 0.0063
Onchocerca volvulus 0.01 0.0806 0.2574
Brugia malayi MH2 domain containing protein 0.0144 0.1344 0.138
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0142 0.0126
Leishmania major acetyl-CoA carboxylase, putative 0.0849 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 300 um PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] ChEMBL. No reference
EC50 (binding) > 300 um PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9245 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.1216 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): Confirmation of Cherrypicks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): Cherrypicks in WT IDH1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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