Detailed information for compound 301130

Basic information

Technical information
  • TDR Targets ID: 301130
  • Name: 7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
  • MW: 199.212 | Formula: C10H9N5
  • H donors: 3 H acceptors: 2 LogP: 0.97 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(N)c2c(n1)ccc1c2cc[nH]1
  • InChi: 1S/C10H9N5/c11-9-8-5-3-4-13-6(5)1-2-7(8)14-10(12)15-9/h1-4,13H,(H4,11,12,14,15)
  • InChiKey: AMQWKZUAOLLUPP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (1-amino-7H-pyrrolo[3,2-f]quinazolin-3-yl)amine
  • (3-amino-7H-pyrrolo[3,2-f]quinazolin-1-yl)amine
  • 65795-37-1
  • MLS000758537
  • 7H-Pyrrolo(3,2-f)quinazoline-1,3-diamine
  • NSC 339578
  • SMR000528966
  • AIDS-029297
  • AIDS029297
  • NSC339578

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens sphingomyelin phosphodiesterase 1, acid lysosomal Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens RAD52 homolog (S. cerevisiae) Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Candida albicans dihydrofolate reductase Starlite/ChEMBL References
Homo sapiens dihydrofolate reductase Starlite/ChEMBL References
Rattus norvegicus Dual specificity tyrosine-phosphorylation-regulated kinase 1A Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus granulosus dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Schistosoma mansoni dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Leishmania infantum serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium ulcerans dihydrofolate reductase DfrA Get druggable targets OG5_128410 All targets in OG5_128410
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans similar to S. cerevisiae RAD52 (YML032C) dsDNA break repair annealing factor Get druggable targets OG5_130806 All targets in OG5_130806
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Giardia lamblia DNA repair protein RAD52 Get druggable targets OG5_130806 All targets in OG5_130806
Leishmania donovani serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Entamoeba histolytica DNA repair and recombination protein RAD52, putative Get druggable targets OG5_130806 All targets in OG5_130806
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans hypothetical protein Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans similar to S. cerevisiae RAD52 (YML032C) dsDNA break repair annealing factor Get druggable targets OG5_130806 All targets in OG5_130806
Brugia malayi Dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
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
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
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 congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum expressed protein Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus granulosus dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
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 isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum Serine/threonine-protein kinase minibrain, putative Get druggable targets OG5_127901 All targets in OG5_127901
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Brugia malayi dihydrofolate reductase family protein Get druggable targets OG5_128410 All targets in OG5_128410
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Chlamydia trachomatis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania mexicana serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Get druggable targets OG5_128410 All targets in OG5_128410
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase dihydrofolate reductase 187 aa 202 aa 29.7 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0786 0.467 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.0084 0.0152
Echinococcus multilocularis Smad4 0.001 0.0029 0.0007
Brugia malayi MH2 domain containing protein 0.0144 0.0832 0.083
Loa Loa (eye worm) hypothetical protein 0.0023 0.011 0.0107
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0084 0.0082
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.011 0.0206
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.011 0.0025
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1678 1 1
Echinococcus multilocularis dual specificity 0.0108 0.0615 0.0594
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0301 0.0301
Echinococcus multilocularis cpg binding protein 0.0037 0.0189 0.0168
Brugia malayi thymidylate synthase 0.0116 0.0661 0.0658
Entamoeba histolytica hypothetical protein 0.0119 0.0684 0.2425
Echinococcus granulosus smad 0.001 0.0029 0.0007
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0108 0.0615 0.1291
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0084 0.0063
Brugia malayi MH2 domain containing protein 0.001 0.0029 0.0026
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.041 0.041
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.011 0.0206
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0786 0.467 1
Trypanosoma brucei unspecified product 0.0016 0.0066 0.0113
Loa Loa (eye worm) hypothetical protein 0.0107 0.0611 0.0609
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0301 0.0298
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0029 0.0029
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0034 0.0013
Leishmania major DNA polymerase eta, putative 0.0023 0.011 0.0206
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.011 0.328
Schistosoma mansoni smad 0.001 0.0029 0.0029
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0786 0.467 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0832 0.083
Schistosoma mansoni dihydrofolate reductase 0.1678 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0301 0.0298
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.0567 0.1928
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.011 0.0088
Echinococcus multilocularis smad 0.001 0.0029 0.0007
Brugia malayi MH1 domain containing protein 0.001 0.0029 0.0026
Echinococcus granulosus dihydrofolate reductase 0.1678 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0301 0.0279
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.011 0.0206
Schistosoma mansoni serine/threonine protein kinase 0.0108 0.0615 0.0615
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0034 0.0031
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0084 0.0084
Brugia malayi Protein kinase domain containing protein 0.0108 0.0615 0.0612
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.011 0.328
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0363 0.0751
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0301 0.0301
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0029 0.0007
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.011 0.0206
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.011 0.0096
Trypanosoma brucei unspecified product 0.0016 0.0066 0.0113
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0034 0.0032
Giardia lamblia DINP protein human, muc B family 0.0023 0.011 0.039
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.011 0.0206
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0084 0.0063
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.011 0.0206
Mycobacterium tuberculosis Hypothetical protein 0.0055 0.0299 0.0216
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.011 0.0088
Schistosoma mansoni DNA polymerase eta 0.0023 0.011 0.011
Schistosoma mansoni smad1 5 8 and 0.001 0.0029 0.0029
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.0567 0.1928
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.011 0.0206
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1678 1 1
Echinococcus granulosus Smad4 0.001 0.0029 0.0007
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0029 0.0007
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0084 0.0152
Mycobacterium ulcerans thymidylate synthase 0.0116 0.0661 0.0648
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0034 0.0013
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.011 0.0206
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0108 0.0615 0.1291
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0301 0.0279
Leishmania major DNA polymerase kappa, putative 0.0023 0.011 0.0206
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.011 0.0107
Echinococcus multilocularis dna polymerase kappa 0.0023 0.011 0.0088
Schistosoma mansoni cpg binding protein 0.0037 0.0189 0.0189
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0108 0.0615 0.1291
Echinococcus granulosus microtubule associated protein 2 0.0833 0.4953 0.4942
Brugia malayi Dihydrofolate reductase 0.1678 1 1
Entamoeba histolytica hypothetical protein 0.0108 0.0615 0.213
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.011 0.0025
Loa Loa (eye worm) Smad1 0.001 0.0029 0.0026
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0786 0.467 1
Schistosoma mansoni DNA polymerase IV / kappa 0.0007 0.0014 0.0014
Entamoeba histolytica protein kinase, putative 0.0108 0.0615 0.213
Schistosoma mansoni cpg binding protein 0.0037 0.0189 0.0189
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0029 0.0026
Loa Loa (eye worm) hypothetical protein 0.0007 0.0014 0.0011
Echinococcus granulosus cpg binding protein 0.0037 0.0189 0.0168
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0084 0.0152
Echinococcus multilocularis dihydrofolate reductase 0.1678 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.011 0.0206
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.011 0.0206
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0301 0.0279
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.011 0.0206
Entamoeba histolytica protein kinase domain containing protein 0.0108 0.0615 0.213
Chlamydia trachomatis dihydrofolate reductase 0.1678 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0786 0.467 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0084 0.0063
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0116 0.0661 0.0661
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.4953 0.4942
Schistosoma mansoni smad1 5 8 and 0.001 0.0029 0.0029
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0108 0.0615 0.0612
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.011 0.0206
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0116 0.0661 0.0581
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0084 0.0152
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0029 0.0007
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0084 0.0063
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0084 0.0152
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0301 0.0279
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.0084 0.0152
Brugia malayi hypothetical protein 0.0055 0.0299 0.0296
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.011 0.0206
Trypanosoma brucei unspecified product 0.0023 0.011 0.0206
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0022 0.0022
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.011 0.0107
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.011 0.0206
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.011 0.0107
Echinococcus multilocularis thymidylate synthase 0.0116 0.0661 0.064
Schistosoma mansoni smad1 5 8 and 0.001 0.0029 0.0029
Brugia malayi MH1 domain containing protein 0.001 0.0029 0.0026
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.011 0.0206
Brugia malayi Smad1 0.001 0.0029 0.0026
Echinococcus multilocularis dna polymerase eta 0.0023 0.011 0.0088
Loa Loa (eye worm) thymidylate synthase 0.0116 0.0661 0.0658
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.4953 0.4953
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0832 0.083
Schistosoma mansoni Smad4 0.001 0.0029 0.0029
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0119 0.0684 0.2425
Brugia malayi CXXC zinc finger family protein 0.0035 0.0178 0.0175
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.011 0.0096
Loa Loa (eye worm) dihydrofolate reductase 0.1678 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0066 0.0113
Loa Loa (eye worm) hypothetical protein 0.01 0.0567 0.0564
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0055 0.0299 0.0613
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0786 0.467 1
Brugia malayi MH2 domain containing protein 0.001 0.0029 0.0026
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0066 0.0113
Echinococcus granulosus dna polymerase kappa 0.0023 0.011 0.0088
Loa Loa (eye worm) hypothetical protein 0.0107 0.0611 0.0609
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.011 0.0206
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0084 0.0152
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0084 0.0063
Giardia lamblia DNA repair protein RAD52 0.042 0.248 1
Entamoeba histolytica protein kinase, putative 0.0108 0.0615 0.213
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.011 0.011
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0084 0.0152
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1678 1 1
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.042 0.248 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0084 0.0152
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.011 0.0206
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0029 0.0026
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0084 0.0063
Echinococcus granulosus thymidylate synthase 0.0116 0.0661 0.064
Echinococcus granulosus dual specificity 0.0108 0.0615 0.0594
Brugia malayi polk-prov protein 0.0007 0.0014 0.0011
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.011 0.0206
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0029 0.0007
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.011 0.0206
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0301 0.0301
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0299 1
Schistosoma mansoni cpg binding protein 0.0035 0.0178 0.0178
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0066 0.0113
Brugia malayi isocitrate dehydrogenase 0.0019 0.0084 0.0082
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0084 0.0082
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.011 0.0206
Onchocerca volvulus 0.0116 0.0661 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0178 0.0175
Echinococcus granulosus dna polymerase eta 0.0023 0.011 0.0088
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0108 0.0615 0.1291
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.011 0.011

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 5.506 uM PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442] ChEMBL. No reference
AC50 (functional) = 11.97 uM PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
AC50 (functional) 38.56 uM PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) = 4.797 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Compounds Cytotoxic to BJeLR RAS-Dependent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
EC50 (functional) > 38 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT-LT-ST RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
EC50 (functional) = 111.702 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
EC50 (functional) > 133.3 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compounds Cytotoxic to RAS-Dependent BJ-TERT-LT-ST Fibroblast. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1554, AID1674] ChEMBL. No reference
GI50 (functional) = 3.34 uM Growth inhibition of human MDA-MB-468 cells after 72 hrs by MTT assay ChEMBL. 24163729
IC50 (functional) = 1450 nM Activity of the compound was evaluated against HCT-8 tumor cells ChEMBL. 8632413
IC50 (functional) = 1450 nM Activity of the compound was evaluated against HCT-8 tumor cells ChEMBL. 8632413
Inhibition (functional) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 0.22 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 2.25 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 2.46 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 8 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 58 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 88 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 2.84 Inhibition Frequency Index (IFI) GSK. 20485427
Ki (binding) = 1 nM Competitive inhibition of human recombinant DHFR preincubated for 2 mins followed by substrate addition in presence of dihydrofolate ChEMBL. 25937878
Ki (binding) = 23 nM Inhibition of Dihydrofolate reductase enzyme from Candida albicans ChEMBL. 8632413
Ki (binding) = 23 nM Inhibition of Dihydrofolate reductase enzyme from Candida albicans ChEMBL. 8632413
Ki (binding) = 1000 nM Inhibition of human recombinant Dihydrofolate reductase enzyme ChEMBL. 8632413
Ki (binding) = 1000 nM Inhibition of human recombinant Dihydrofolate reductase enzyme ChEMBL. 8632413
MIC (functional) = 0.8 ug ml-1 Minimum inhibitory concentration evaluated against Candida albicans ChEMBL. 8632413
MIC (functional) = 0.8 ug ml-1 Minimum inhibitory concentration evaluated against Candida albicans ChEMBL. 8632413
Percent growth inhibition (functional) = -1 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 8 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 58 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 88 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
Potency (functional) = 0.3981 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 1.4125 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) 1.6511 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) 2.2387 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) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 3.6964 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) 5.8048 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) = 25.1189 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 Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom's syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM))] ChEMBL. No reference
Potency (functional) 39.8107 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
Potency (binding) = 50.1187 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) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
XC50 (functional) = 5.97 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 1.08044 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 8632413
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

3 literature references were collected for this gene.

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