Detailed information for compound 1435185

Basic information

Technical information
  • TDR Targets ID: 1435185
  • Name: 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl )pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyra zol-4-yl)methyl]-N-methylacetamide
  • MW: 495.518 | Formula: C22H24F3N5O3S
  • H donors: 0 H acceptors: 4 LogP: 3.31 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)c1nc(SCC(=O)N(Cc2cn(nc2C)C)C)nc(c1)C(F)(F)F
  • InChi: 1S/C22H24F3N5O3S/c1-13-15(11-30(3)28-13)10-29(2)20(31)12-34-21-26-16(9-19(27-21)22(23,24)25)14-6-7-17(32-4)18(8-14)33-5/h6-9,11H,10,12H2,1-5H3
  • InChiKey: NGRKKPYLXKAVNR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-acetamide
  • 2-[[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-[(1,3-dimethyl-4-pyrazolyl)methyl]-N-methylacetamide
  • 2-[[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]thio]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-acetamide
  • 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-ethanamide
  • 2-[4-(3,4-Dimethoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-(1,3-dimethyl-1H-pyrazol-4-ylmethyl)-N-methyl-acetamide
  • MLS000566593
  • SMR000178067
  • BAS 03613503
  • STK340193
  • ChemDiv3_006575
  • IDI1_024485

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references
Saccharomyces cerevisiae Ste24p Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Leishmania braziliensis CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Neospora caninum peptidase family M48 domain-containing protein, putative Get druggable targets OG5_127953 All targets in OG5_127953
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Cryptosporidium hominis CAAX prenyl protease Get druggable targets OG5_127953 All targets in OG5_127953
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase Get druggable targets OG5_127953 All targets in OG5_127953
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Peptidase family M48 containing protein Get druggable targets OG5_127953 All targets in OG5_127953
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Entamoeba histolytica CAAX prenyl protease, putative Get druggable targets OG5_127953 All targets in OG5_127953
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_127953 All targets in OG5_127953
Babesia bovis CAAX metallo endopeptidase, putative Get druggable targets OG5_127953 All targets in OG5_127953
Schistosoma japonicum ko:K06013 STE24 endopeptidase [EC3.4.24.84], putative Get druggable targets OG5_127953 All targets in OG5_127953
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Candida albicans likely metallopeptidase similar to S. cerevisiae STE24 (YJR117W) involved in the proteolytic maturation of a-factor Get druggable targets OG5_127953 All targets in OG5_127953
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase Get druggable targets OG5_127953 All targets in OG5_127953
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus caax prenyl protease 1 Get druggable targets OG5_127953 All targets in OG5_127953
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi CAAX prenyl protease 1, putative Get druggable targets OG5_127953 All targets in OG5_127953
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma congolense metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Echinococcus multilocularis caax prenyl protease 1 Get druggable targets OG5_127953 All targets in OG5_127953
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii CAAX metallo endopeptidase Get druggable targets OG5_127953 All targets in OG5_127953
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Trypanosoma brucei gambiense CAAX prenyl protease 1, putative,metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Theileria parva CAAX prenyl protease 1, putative Get druggable targets OG5_127953 All targets in OG5_127953
Leishmania donovani metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Loa Loa (eye worm) peptidase family M48 containing protein Get druggable targets OG5_127953 All targets in OG5_127953
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania major CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Candida albicans likely metallopeptidase similar to S. cerevisiae STE24 (YJR117W) involved in the proteolytic maturation of a-factor Get druggable targets OG5_127953 All targets in OG5_127953
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni farnesylated-protein converting enzyme 1 (M48 family) Get druggable targets OG5_127953 All targets in OG5_127953
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1477 0.1477
Leishmania major DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.3057 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.3057 0.3057
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0489 0.1171
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Schistosoma mansoni hypothetical protein 0.0033 0.0949 0.0949
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.1826 0.4376
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.1826 0.5198
Loa Loa (eye worm) hypothetical protein 0.0019 0.0182 0.0436
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Entamoeba histolytica hypothetical protein 0.0043 0.1477 0.3887
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Brugia malayi hypothetical protein 0.0016 0.0025 0.0059
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0949 0.2275
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.1826 0.5198
Echinococcus granulosus dna polymerase kappa 0.0019 0.0182 0.0182
Trypanosoma brucei metallo- peptidase, Clan M- Family M48 0.0082 0.3513 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0489 0.1171
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.4173 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1826 0.4936
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.1826 0.5198
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0062 0.2453 0.8024
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0489 0.1391
Entamoeba histolytica hypothetical protein 0.0043 0.1477 0.3887
Loa Loa (eye worm) hypothetical protein 0.0033 0.0949 0.2275
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.2453 0.2453
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.1826 0.5198
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0489 0.1391
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0611 0.1289
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 0.4173 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0062 0.2453 0.8024
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.4173 0.4173
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0182 0.0182
Trypanosoma cruzi CAAX prenyl protease 1, putative 0.0082 0.3513 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0182 0.0182
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0033 0.09 0.2156
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.4173 0.4173
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1769 0.4239
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.3057 0.3057
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.1826 0.5198
Entamoeba histolytica hypothetical protein 0.0043 0.1477 0.3887
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.4173 1
Schistosoma mansoni farnesylated-protein converting enzyme 1 (M48 family) 0.0082 0.3513 0.3513
Loa Loa (eye worm) peptidase family M48 containing protein 0.0082 0.3513 0.8418
Giardia lamblia Kinase, CMGC MAPK 0.005 0.1826 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0062 0.2453 0.4744
Leishmania major DNA polymerase eta, putative 0.0019 0.0182 0.0517
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.2453 0.2453
Trypanosoma brucei protein kinase, putative 0.005 0.1826 0.5198
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Brugia malayi hypothetical protein 0.0025 0.0489 0.1171
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 0.4173 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.4173 1
Schistosoma mansoni hypothetical protein 0.0043 0.1477 0.1477
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0489 0.1171
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.1826 0.1826
Brugia malayi Peptidase family M48 containing protein 0.0082 0.3513 0.8418
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.4173 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1826 0.4936
Schistosoma mansoni hypothetical protein 0.0205 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.1826 0.5198
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0489 0.1391
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.0182 0.0517
Echinococcus multilocularis dna polymerase eta 0.0019 0.0182 0.0182
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1826 0.4936
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Echinococcus granulosus dna polymerase eta 0.0019 0.0182 0.0182
Schistosoma mansoni DNA polymerase eta 0.0019 0.0182 0.0182
Schistosoma mansoni hypothetical protein 0.0205 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3057 0.7203
Brugia malayi Probable ClpP-like protease 0.0094 0.4173 1
Echinococcus granulosus caax prenyl protease 1 0.0082 0.3513 0.3513
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.3057 0.3057
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0182 0.0182
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0182 0.0436
Toxoplasma gondii CAAX metallo endopeptidase 0.0082 0.3513 0.8418
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0182 0.0436
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0182 0.0517
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0182 0.0517
Trypanosoma brucei unspecified product 0.0019 0.0182 0.0517
Brugia malayi MAP kinase sur-1 0.005 0.1826 0.4376
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1769 0.4239
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.1826 0.1826
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1769 0.4239
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0611 0.1289
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0082 0.3513 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0182 0.0595
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.3057 0.3057
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.3057 0.8701
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 0.4173 0.4173
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0489 0.1171
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0182 0.0517
Echinococcus granulosus mitogen activated protein kinase 0.005 0.1826 0.1826
Loa Loa (eye worm) hypothetical protein 0.0049 0.1769 0.4239
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Echinococcus multilocularis geminin 0.0205 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.1826 0.4376
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0182 0.0595
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3057 0.7203
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.4173 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.4173 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0182 0.0182
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3057 0.7203
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.3057 0.7325
Loa Loa (eye worm) hypothetical protein 0.0094 0.4173 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1477 0.1477
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.1826 0.1826
Brugia malayi hypothetical protein 0.0043 0.1477 0.3539
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0033 0.09 0.2156
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.0182 0.0517
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1826 0.4936
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0182 0.0436
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0182 0.0517
Entamoeba histolytica CAAX prenyl protease, putative 0.0082 0.3513 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0489 0.1171
Leishmania major hypothetical protein, conserved 0.0025 0.0489 0.1391
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0182 0.0182
Echinococcus multilocularis caax prenyl protease 1 0.0082 0.3513 0.3513
Trypanosoma cruzi metallo- peptidase, Clan M- Family M48 0.0082 0.3513 1
Leishmania major CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 0.0082 0.3513 1
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0082 0.3513 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.4173 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0182 0.0517
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1477 0.1477
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 0.4173 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.1826 0.5198
Schistosoma mansoni serine/threonine protein kinase 0.005 0.1826 0.1826
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.4173 1
Entamoeba histolytica hypothetical protein 0.0043 0.1477 0.3887
Toxoplasma gondii hypothetical protein 0.0033 0.09 0.2156

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 12.68 uM PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
AC50 (binding) = 23.32 uM PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
Potency (functional) 0.7308 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) 7.0795 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) 7.3078 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) 9.285 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) 12.5893 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 25.1189 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) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (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) 31.6228 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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) 79.4328 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) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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