Detailed information for compound 912222

Basic information

Technical information
  • TDR Targets ID: 912222
  • Name: ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benz oate
  • MW: 299.321 | Formula: C17H17NO4
  • H donors: 1 H acceptors: 1 LogP: 3.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)NCc1ccc2c(c1)OCO2
  • InChi: 1S/C17H17NO4/c1-2-20-17(19)13-4-6-14(7-5-13)18-10-12-3-8-15-16(9-12)22-11-21-15/h3-9,18H,2,10-11H2,1H3
  • InChiKey: NDVOXAWNJXIRLQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid ethyl ester
  • ZINC00236493
  • MLS000084712
  • SMR000019058
  • ethyl 4-[(1,3-benzodioxol-5-ylmethyl)amino]benzoate
  • Oprea1_537863

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 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
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3843 0.3796
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.0688 0.4398
Toxoplasma gondii 3-methyl-2-oxobutanoate hydroxymethyltransferase 0.0327 0.383 1
Brugia malayi Dihydrofolate reductase 0.0132 0.1458 0.3669
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0048 0.0431 0.0855
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0048 0.0431 0.0358
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.0688 0.1625
Trichomonas vaginalis hypothetical protein 0.0073 0.0734 0.167
Echinococcus granulosus thymidylate synthase 0.013 0.1427 0.1362
Echinococcus granulosus lipoxygenase domain containing protein 0.0047 0.0416 0.0343
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.0183 0.1038
Brugia malayi hypothetical protein 0.0062 0.0597 0.1383
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0048 0.0431 0.0942
Echinococcus multilocularis Polycystic kidney disease protein 0.0047 0.0416 0.0343
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.0597 0.1302
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0078 0.0788 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0631 0.1474
Loa Loa (eye worm) hypothetical protein 0.0021 0.0097 0.0057
Loa Loa (eye worm) hypothetical protein 0.0028 0.0183 0.0285
Mycobacterium ulcerans ketopantoate reductase, ApbA 0.0327 0.383 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0.0183 0.0725
Plasmodium vivax multidomain scavenger receptor, putative 0.0047 0.0416 0.1083
Loa Loa (eye worm) hypothetical protein 0.0048 0.0431 0.0942
Loa Loa (eye worm) hypothetical protein 0.0181 0.2051 0.5242
Loa Loa (eye worm) hypothetical protein 0.0028 0.0183 0.0285
Loa Loa (eye worm) hypothetical protein 0.0021 0.0097 0.0057
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.0183 0.024
Loa Loa (eye worm) hypothetical protein 0.0021 0.0097 0.0057
Echinococcus multilocularis dihydrofolate reductase 0.0132 0.1458 0.1393
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0078 0.0788 0.2307
Brugia malayi hypothetical protein 0.0047 0.0416 0.0903
Mycobacterium tuberculosis Hypothetical protein 0.0062 0.0597 0.3737
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0113 0.0053
Brugia malayi TAR-binding protein 0.0328 0.3843 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0577 0.1331
Mycobacterium ulcerans 2-dehydropantoate 2-reductase 0.0127 0.1386 0.3453
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.1427 0.9776
Echinococcus multilocularis lipoxygenase domain containing protein 0.0047 0.0416 0.0343
Loa Loa (eye worm) doublecortin family protein 0.0047 0.0416 0.0903
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3843 0.3796
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0113 0.5
Onchocerca volvulus 0.0047 0.0416 0.2028
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0113 0.0037
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0078 0.0788 0.0718
Onchocerca volvulus 0.0028 0.0183 0.0892
Schistosoma mansoni rab6-interacting 0.0047 0.0416 0.0343
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0262 0.3041 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0048 0.0431 0.0358
Echinococcus multilocularis tar DNA binding protein 0.0328 0.3843 0.3796
Echinococcus granulosus tar DNA binding protein 0.0328 0.3843 0.3796
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0517 0.0444
Loa Loa (eye worm) dihydrofolate reductase 0.0132 0.1458 0.3669
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0078 0.0788 0.2307
Loa Loa (eye worm) hypothetical protein 0.0028 0.0183 0.0285
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0517 0.0444
Schistosoma mansoni loxhd1 0.0047 0.0416 0.0343
Echinococcus multilocularis transcription factor Dp 1 0.0045 0.039 0.0317
Schistosoma mansoni hypothetical protein 0.0047 0.0416 0.0343
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0496 0.1032
Loa Loa (eye worm) hypothetical protein 0.0047 0.0416 0.0903
Loa Loa (eye worm) RNA binding protein 0.0328 0.3843 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.1284 0.3206
Loa Loa (eye worm) hypothetical protein 0.0047 0.0416 0.0903
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0431 0.0855
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0113 0.0098
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0048 0.0431 0.4703
Mycobacterium ulcerans hypothetical protein 0.0028 0.0183 0.023
Schistosoma mansoni rab6-interacting 0.0047 0.0416 0.0343
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0262 0.3041 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0028 0.0183 0.023
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0048 0.0431 0.1085
Loa Loa (eye worm) hypothetical protein 0.0021 0.0097 0.0057
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0078 0.0788 0.2307
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0517 0.0444
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0048 0.0431 0.1085
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0262 0.3041 1
Schistosoma mansoni ap endonuclease 0.0022 0.0113 0.0037
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0183 0.023
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0517 0.1171
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3843 0.3796
Echinococcus granulosus ubiquitin specific protease 41 0.0048 0.0431 0.0358
Echinococcus multilocularis thymidylate synthase 0.013 0.1427 0.1362
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0183 0.0285
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0262 0.3041 1
Brugia malayi N-terminal motif family protein 0.0181 0.2051 0.5242
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0113 0.0042
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.1284 0.3206
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0183 0.023
Onchocerca volvulus 0.013 0.1427 0.696
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0183 0.023
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.0688 0.1582
Loa Loa (eye worm) thymidylate synthase 0.013 0.1427 0.3587
Echinococcus granulosus RUN 0.0047 0.0416 0.0343
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0048 0.0431 0.1085
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0113 0.0098
Brugia malayi dihydrofolate reductase family protein 0.0132 0.1458 0.3669
Brugia malayi RNA binding protein 0.0328 0.3843 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0028 0.0183 0.0725
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0183 0.0285
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0078 0.0788 0.1892
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0078 0.0788 0.0718
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0132 0.1458 0.3645
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0688 0.0617
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.0688 0.1964
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0132 0.1458 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0113 0.0214
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0262 0.3041 1
Brugia malayi Doublecortin family protein 0.0047 0.0416 0.0903
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0328 0.3843 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.0688 0.0617
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0688 0.0617
Entamoeba histolytica acyl-coA synthetase, putative 0.0028 0.0183 0.1038
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3843 0.3796
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.0097 0.0101
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.0183 0.024
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.0183 0.024
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3843 0.3796
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0048 0.0431 0.1085
Brugia malayi thymidylate synthase 0.013 0.1427 0.3587
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0028 0.0183 0.023
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0345 0.0715
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0048 0.0431 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0262 0.3041 0.7878
Schistosoma mansoni lipoxygenase 0.0121 0.1314 0.1248
Loa Loa (eye worm) hypothetical protein 0.0021 0.0097 0.0057
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0048 0.0431 0.0855
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0078 0.0788 0.0718
Chlamydia trachomatis dihydrofolate reductase 0.0132 0.1458 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.1427 0.9759
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0577 0.1331
Onchocerca volvulus 0.0047 0.0416 0.2028
Brugia malayi hypothetical protein 0.0047 0.0416 0.0903
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0517 0.0444
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0205 0.2344 0.2286
Echinococcus granulosus Polycystic kidney disease protein 0.0047 0.0416 0.0343
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0048 0.0431 0.0358
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0078 0.0788 0.1892
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0577 0.1331
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0028 0.0183 0.023
Echinococcus granulosus dihydrofolate reductase 0.0132 0.1458 0.1393
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0113 0.0053
Plasmodium falciparum LCCL domain-containing protein 0.0047 0.0416 0.1083
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.1427 0.1362
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0517 0.0444
Schistosoma mansoni hypothetical protein 0.0041 0.0345 0.0271
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0517 0.1171
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0048 0.0431 0.0358
Mycobacterium ulcerans thymidylate synthase 0.013 0.1427 0.3563
Schistosoma mansoni polycystin 1-related 0.0047 0.0416 0.0343
Echinococcus multilocularis ubiquitin specific protease 41 0.0048 0.0431 0.0358
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.0183 0.1038
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0517 0.0444
Loa Loa (eye worm) TAR-binding protein 0.0328 0.3843 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0345 0.0715
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0205 0.2344 0.2286
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0078 0.0788 0.2307
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0048 0.0431 0.0358
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0181 0.2051 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.0688 0.1582
Echinococcus multilocularis lipoxygenase domain containing protein 0.0047 0.0416 0.0343
Schistosoma mansoni ap endonuclease 0.0022 0.0113 0.0037
Schistosoma mansoni lipoxygenase 0.0205 0.2344 0.2286
Mycobacterium tuberculosis Conserved hypothetical protein 0.0127 0.1386 0.9479
Brugia malayi RNA recognition motif domain containing protein 0.0328 0.3843 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0517 0.0444
Schistosoma mansoni dihydrofolate reductase 0.0132 0.1458 0.1393
Echinococcus granulosus lipoxygenase domain containing protein 0.0047 0.0416 0.0343
Trichomonas vaginalis conserved hypothetical protein 0.0327 0.383 1
Echinococcus multilocularis RUN 0.0047 0.0416 0.0343
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0132 0.1458 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0028 0.0183 0.023
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0183 0.0285
Trichomonas vaginalis conserved hypothetical protein 0.0327 0.383 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0048 0.0431 0.0358
Loa Loa (eye worm) hypothetical protein 0.006 0.0577 0.1331
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0113 0.0037
Echinococcus granulosus transcription factor Dp 1 0.0045 0.039 0.0317
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0113 0.5
Brugia malayi MH2 domain containing protein 0.0118 0.1284 0.3206
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0062 0.0597 0.1653

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 3.9811 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 (binding) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 11.2202 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) 11.6891 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) 25.1189 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 29.0929 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: Confirmation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2323, AID2385, AID485281] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (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 Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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) 100 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (Class of assay: confirmatory) 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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.