Detailed information for compound 1363439

Basic information

Technical information
  • TDR Targets ID: 1363439
  • Name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5- phenylthieno[3,2-e]pyrimidin-4-amine
  • MW: 375.444 | Formula: C21H17N3O2S
  • H donors: 1 H acceptors: 2 LogP: 4.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)c1csc2c1c(ncn2)NCC1COc2c(O1)cccc2
  • InChi: 1S/C21H17N3O2S/c1-2-6-14(7-3-1)16-12-27-21-19(16)20(23-13-24-21)22-10-15-11-25-17-8-4-5-9-18(17)26-15/h1-9,12-13,15H,10-11H2,(H,22,23,24)
  • InChiKey: MPKXYNWKQLMDJS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-phenyl-thieno[3,2-e]pyrimidin-4-amine
  • N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-phenyl-4-thieno[3,2-e]pyrimidinamine
  • 2,3-dihydro-1,4-benzodioxin-2-ylmethyl-(5-phenylthieno[3,2-e]pyrimidin-4-yl)amine
  • T0518-6980
  • MLS000388632
  • SMR000254805

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0214 0.3584 0.5922
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0076 0.1041 0.172
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0407 0.7136 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0226 0.0234
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0096 0.1404 1
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0076 0.1041 0.3233
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0076 0.1041 0.2905
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0237 0.0246
Schistosoma mansoni aspartate carbamoyltransferase 0.0048 0.0529 0.0529
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0214 0.3584 0.3584
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.077 0.077
Schistosoma mansoni lamin 0.0033 0.0237 0.0237
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0437 0.0437
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.077 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0197 0.0326
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0214 0.3584 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.077 0.5
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0076 0.1041 0.2905
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0214 0.3584 0.3584
Plasmodium falciparum carbamoyl phosphate synthetase 0.0048 0.0529 0.0742
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.077 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0197 0.0197
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0076 0.1041 0.2905
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0214 0.3584 1
Echinococcus granulosus intermediate filament protein 0.0033 0.0237 0.0237
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0096 0.1404 1
Echinococcus granulosus lamin 0.0033 0.0237 0.0237
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.077 0.1272
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0076 0.1041 0.1041
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.4895 0.4895
Echinococcus multilocularis lamin dm0 0.0033 0.0237 0.0237
Schistosoma mansoni acetyl-CoA carboxylase 0.0563 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0437 0.0437
Mycobacterium ulcerans pyruvate carboxylase 0.0214 0.3584 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0197 0.0197
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0076 0.1041 0.1041
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0197 0.0277
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.077 0.077
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0076 0.1041 0.172
Loa Loa (eye worm) hypothetical protein 0.0148 0.2361 0.245
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.077 0.077
Brugia malayi hypothetical protein 0.0286 0.4895 0.5079
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0407 0.7136 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0076 0.1041 0.2905
Trypanosoma brucei acetyl-CoA carboxylase 0.0563 1 1
Echinococcus granulosus lamin dm0 0.0033 0.0237 0.0237
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0709 0.0736
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0197 0.0277
Treponema pallidum pyruvate carboxylase subunit B 0.002 0 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0563 1 1
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0048 0.0529 0.1476
Schistosoma mansoni lamin 0.0033 0.0237 0.0237
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0048 0.0529 0.0874
Brugia malayi hypothetical protein 0.003 0.0197 0.0205
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0214 0.3584 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0048 0.0529 0.0529
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.077 0.1272
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0214 0.3584 0.3584
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0048 0.0529 0.0529
Onchocerca volvulus 0.0058 0.0709 0.2226
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0076 0.1041 0.2905
Leishmania major acetyl-CoA carboxylase, putative 0.0563 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0214 0.3584 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0214 0.3584 0.3584
Brugia malayi MH2 domain containing protein 0.0144 0.2292 0.2378
Loa Loa (eye worm) hypothetical protein 0.0286 0.4895 0.5079
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0437 0.0437
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0076 0.1041 0.1041
Trypanosoma brucei unspecified product 0.0141 0.2232 0.2232
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0076 0.1041 0.2905
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0076 0.1041 0.1041
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0076 0.1041 0.2905
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0076 0.1041 0.2905
Trypanosoma cruzi acetyl-CoA carboxylase 0.0348 0.6053 1
Chlamydia trachomatis biotin carboxylase 0.0195 0.3221 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0197 0.0277
Toxoplasma gondii carbamoylphosphate synthetase 0.0048 0.0529 0.0529
Echinococcus multilocularis lamin 0.0033 0.0237 0.0237
Toxoplasma gondii pyruvate carboxylase 0.0214 0.3584 0.3584
Leishmania major carboxylase, putative 0.0214 0.3584 0.3584
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.077 0.077
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.077 0.0799
Brugia malayi hypothetical protein 0.0148 0.2361 0.245
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0543 0.9637 1
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.077 0.077
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.077 0.077
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0563 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.4895 0.4895
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0076 0.1041 0.1041
Schistosoma mansoni intermediate filament proteins 0.0033 0.0237 0.0237
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0076 0.1041 0.172
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0048 0.0529 0.0874
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0076 0.1041 0.1041
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0214 0.3584 1
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0048 0.0529 0.0742
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0076 0.1041 0.2905
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.077 0.1272
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0237 0.0246
Schistosoma mansoni pyruvate carboxylase 0.0214 0.3584 0.3584
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0048 0.0529 0.1476
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.077 0.077
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0197 0.0197
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0076 0.1041 0.2905
Loa Loa (eye worm) hypothetical protein 0.0033 0.0237 0.0246
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.077 0.077
Loa Loa (eye worm) hypothetical protein 0.0148 0.2361 0.245
Schistosoma mansoni survival motor neuron protein 0.0058 0.0709 0.0709
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2292 0.2378
Onchocerca volvulus Huntingtin homolog 0.0148 0.2361 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0237 0.0246
Schistosoma mansoni hypothetical protein 0.0043 0.0437 0.0437
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0197 0.0326
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2292 0.2378
Brugia malayi hypothetical protein 0.0043 0.0437 0.0453
Schistosoma mansoni hypothetical protein 0.0058 0.0709 0.0709
Trypanosoma brucei protein kinase, putative 0.0062 0.077 0.077
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0563 1 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0048 0.0529 0.0529
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0076 0.1041 0.2905
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0214 0.3584 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.077 0.1272
Onchocerca volvulus Huntingtin homolog 0.0148 0.2361 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0197 0.0205
Brugia malayi Carboxyl transferase domain containing protein 0.0543 0.9637 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0076 0.1041 0.1041
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0214 0.3584 0.3584
Brugia malayi intermediate filament protein 0.0033 0.0237 0.0246
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.077 0.077
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0214 0.3584 0.3584
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0214 0.3584 0.3584
Echinococcus multilocularis musashi 0.0033 0.0237 0.0237
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0214 0.3584 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.077 0.5
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0076 0.1041 0.2905
Brugia malayi MAP kinase sur-1 0.0062 0.077 0.0799
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0214 0.3584 0.5922
Leishmania major carbamoyl-phosphate synthase, putative 0.0048 0.0529 0.0529

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 uM PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800] ChEMBL. No reference
Potency (functional) 0.0794 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.1582 uM PubChem BioAssay. Nrf2 qHTS screen for inhibitors: Nrf2 A549 ARE-Fluc Confirmation Assay for Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.636 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5929 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: Confirmation of Cherry Picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 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) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 9.2 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] 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 (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 14.581 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: CCL64 Cells Orthogonal Assay for Cherry Picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] 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) 50.1187 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 (functional) 70.7946 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 141.2538 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
Saccharomyces cerevisiae ChEMBL23
Homo sapiens ChEMBL23
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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