Detailed information for compound 2001506

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.416 | Formula: C22H20F2N4O3
  • H donors: 2 H acceptors: 2 LogP: 2.34 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC#CCOc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(CF)N=C(N)O[C@H]2[C@@H]1C2)F
  • InChi: 1S/C22H20F2N4O3/c1-2-3-8-30-14-5-7-18(26-11-14)20(29)27-13-4-6-17(24)15(9-13)22(12-23)16-10-19(16)31-21(25)28-22/h4-7,9,11,16,19H,8,10,12H2,1H3,(H2,25,28)(H,27,29)/t16-,19+,22+/m0/s1
  • InChiKey: RCAWHGOWBWKOQO-DKZVUGQWSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens beta-site APP-cleaving enzyme 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative Get druggable targets OG5_135830 All targets in OG5_135830
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin VII beta-site APP-cleaving enzyme 1 401 aa 352 aa 21.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis importin subunit beta 1 0.0024 0.0122 0.0193
Loa Loa (eye worm) hypothetical protein 0.0059 0.0788 0.0788
Onchocerca volvulus 0.0059 0.0788 0.1165
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0347 0.6302 0.6542
Leishmania major hypothetical protein, conserved 0.0042 0.0471 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0062 0.0847 0.1344
Echinococcus granulosus mothers against decapentaplegic 5 0.0037 0.0365 0.0579
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0047 0.0564 0.0585
Brugia malayi Eukaryotic aspartyl protease family protein 0.0021 0.0061 0.0061
Schistosoma mansoni jumonji domain containing protein 0.0068 0.0955 0.0991
Schistosoma mansoni tar DNA-binding protein 0.0116 0.1881 0.1953
Plasmodium vivax aspartyl protease, putative 0.0021 0.0061 0.0777
Loa Loa (eye worm) solute carrier family 6 member 4 0.0347 0.6302 0.6302
Loa Loa (eye worm) hypothetical protein 0.0306 0.5519 0.5519
Brugia malayi jmjC domain containing protein 0.0037 0.0364 0.0364
Toxoplasma gondii aspartyl protease 0.0021 0.0061 0.0777
Loa Loa (eye worm) hypothetical protein 0.0047 0.0564 0.0564
Loa Loa (eye worm) hypothetical protein 0.0059 0.0788 0.0788
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0144 0.2424 0.3846
Brugia malayi hypothetical protein 0.0021 0.0061 0.0061
Schistosoma mansoni hypothetical protein 0.0097 0.1514 0.1572
Echinococcus multilocularis zinc finger protein 0.0058 0.0762 0.1209
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0364 0.0378
Schistosoma mansoni tar DNA-binding protein 0.0116 0.1881 0.1953
Loa Loa (eye worm) hypothetical protein 0.0347 0.6302 0.6302
Loa Loa (eye worm) hypothetical protein 0.0097 0.1514 0.1514
Schistosoma mansoni Smad4 0.0037 0.0365 0.0379
Schistosoma mansoni methyl-cpg binding protein mbd 0.0047 0.0564 0.0585
Echinococcus multilocularis snurportin 1 0.0257 0.4582 0.727
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0021 0.0061 0.0061
Brugia malayi Bromodomain containing protein 0.0036 0.0348 0.0348
Brugia malayi N-terminal motif family protein 0.0136 0.2255 0.2255
Echinococcus granulosus Smad4 0.0037 0.0365 0.0579
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0059 0.0788 0.0788
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0144 0.2424 0.2516
Plasmodium falciparum plasmepsin V 0.0021 0.0061 0.0777
Schistosoma mansoni hypothetical protein 0.0209 0.3665 0.3805
Toxoplasma gondii hypothetical protein 0.0059 0.0788 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0136 0.2255 0.3515
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0021 0.0061 0.109
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0021 0.0061 0.0097
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0097 0.1514 0.2403
Brugia malayi Pepsin A precursor 0.0021 0.0061 0.0061
Loa Loa (eye worm) TAR-binding protein 0.0116 0.1881 0.1881
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0168 0.2873 0.2982
Plasmodium falciparum plasmepsin VIII, putative 0.0021 0.0061 0.0777
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0062 0.0847 0.1344
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0085 0.129 0.2047
Echinococcus granulosus importin subunit beta 1 0.0024 0.0122 0.0193
Treponema pallidum sodium- and chloride- dependent transporter 0.0347 0.6302 0.5
Echinococcus granulosus jumonji domain containing protein 0.0036 0.0353 0.056
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0061 0.0064
Loa Loa (eye worm) hypothetical protein 0.0059 0.0788 0.0788
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0168 0.2873 0.4558
Plasmodium vivax hypothetical protein, conserved 0.0026 0.0158 0.2007
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0169 0.2887 0.4581
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0062 0.0855 0.0887
Brugia malayi MH1 domain containing protein 0.002 0.005 0.005
Brugia malayi Latrophilin receptor protein 2 0.0097 0.1514 0.1514
Entamoeba histolytica hypothetical protein 0.0062 0.0847 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0059 0.0788 0.0788
Plasmodium falciparum plasmepsin III 0.0021 0.0061 0.0777
Giardia lamblia Histone acetyltransferase GCN5 0.0037 0.0372 1
Echinococcus granulosus methyl CpG binding domain protein 2 0.0047 0.0564 0.0895
Schistosoma mansoni hypothetical protein 0.0097 0.1514 0.1572
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0059 0.0788 1
Plasmodium falciparum plasmepsin IV 0.0021 0.0061 0.0777
Loa Loa (eye worm) hypothetical protein 0.0021 0.0061 0.0061
Trichomonas vaginalis bromodomain-containing protein, putative 0.0047 0.0562 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0047 0.0564 0.0895
Brugia malayi RNA binding protein 0.0116 0.1881 0.1881
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0059 0.0788 0.0818
Brugia malayi RNA, U transporter 1 0.0068 0.0972 0.0972
Entamoeba histolytica hypothetical protein 0.0062 0.0847 1
Loa Loa (eye worm) aspartyl protease 6 0.0021 0.0061 0.0061
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0061 0.0064
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0059 0.0788 0.1251
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.0562 0.7128
Loa Loa (eye worm) PHD-finger family protein 0.0057 0.0753 0.0753
Brugia malayi Calcitonin receptor-like protein seb-1 0.0306 0.5519 0.5519
Giardia lamblia PHD finger protein 15 0.0026 0.0158 0.4255
Loa Loa (eye worm) serotonin transporter b 0.0347 0.6302 0.6302
Echinococcus granulosus snurportin 1 0.0257 0.4582 0.727
Loa Loa (eye worm) Smad1 0.0037 0.0365 0.0365
Schistosoma mansoni hypothetical protein 0.0097 0.1514 0.1572
Loa Loa (eye worm) bromodomain containing protein 0.0052 0.0661 0.0661
Brugia malayi MH1 domain containing protein 0.0037 0.0365 0.0365
Schistosoma mansoni sodium/chloride dependent transporter 0.0347 0.6302 0.6542
Echinococcus granulosus lysine specific demethylase 5A 0.0037 0.0364 0.0578
Loa Loa (eye worm) hypothetical protein 0.0136 0.2255 0.2255
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0059 0.0788 0.0818
Echinococcus multilocularis Smad4 0.0037 0.0365 0.0579
Schistosoma mansoni hypothetical protein 0.0097 0.1514 0.1572
Onchocerca volvulus Alhambra homolog 0.0026 0.0158 0.0155
Loa Loa (eye worm) norepinephrine transporter 0.0347 0.6302 0.6302
Loa Loa (eye worm) jmjC domain-containing protein 0.0037 0.0364 0.0364
Trypanosoma cruzi ISWI complex protein 0.0042 0.0471 1
Schistosoma mansoni hypothetical protein 0.0042 0.0471 0.0489
Plasmodium vivax aspartyl proteinase, putative 0.0021 0.0061 0.0777
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0047 0.0564 0.0585
Brugia malayi hypothetical protein 0.0062 0.0847 0.0847
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0047 0.0564 0.0895
Onchocerca volvulus 0.0059 0.0788 0.1165
Schistosoma mansoni memapsin-2 (A01 family) 0.0521 0.9633 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0047 0.0562 1
Brugia malayi TAR-binding protein 0.0116 0.1881 0.1881
Loa Loa (eye worm) hypothetical protein 0.0045 0.0514 0.0514
Plasmodium falciparum importin beta, putative 0.0024 0.0122 0.1544
Schistosoma mansoni hypothetical protein 0.0026 0.0158 0.0164
Loa Loa (eye worm) hypothetical protein 0.0059 0.0788 0.0788
Loa Loa (eye worm) hypothetical protein 0.0196 0.3406 0.3406
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0059 0.0788 0.0788
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0169 0.2887 0.4581
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0061 0.0064
Echinococcus granulosus GPCR family 2 0.0097 0.1514 0.2403
Echinococcus multilocularis GPCR, family 2 0.0097 0.1514 0.2403
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0097 0.1514 0.2403
Schistosoma mansoni tar DNA-binding protein 0.0116 0.1881 0.1953
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0061 0.0064
Loa Loa (eye worm) hypothetical protein 0.0021 0.0061 0.0061
Loa Loa (eye worm) hypothetical protein 0.0059 0.0788 0.0788
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0059 0.0788 0.0818
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0059 0.0788 0.0818
Trichomonas vaginalis importin beta-1, putative 0.002 0.0035 0.0615
Brugia malayi Bromodomain containing protein 0.0211 0.3697 0.3697
Schistosoma mansoni cathepsin D (A01 family) 0.0021 0.0061 0.0064
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0059 0.0788 0.1251
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0047 0.0564 0.0895
Echinococcus multilocularis sodium and chloride dependent glycine 0.0059 0.0788 0.1251
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0099 0.1564 0.2481
Loa Loa (eye worm) RNA binding protein 0.0116 0.1881 0.1881
Brugia malayi MH1 domain containing protein 0.002 0.005 0.005
Schistosoma mansoni cathepsin D (A01 family) 0.0021 0.0061 0.0064
Echinococcus multilocularis PHD finger protein rhinoceros 0.0026 0.0158 0.0251
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0257 0.4582 0.4582
Plasmodium vivax aspartyl protease, putative 0.0021 0.0061 0.0777
Plasmodium falciparum histone acetyltransferase GCN5 0.0037 0.0372 0.4717
Schistosoma mansoni zinc finger protein 0.0042 0.0471 0.0489
Echinococcus granulosus sodium and chloride dependent glycine 0.0059 0.0788 0.1251
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.0562 0.7128
Schistosoma mansoni bromodomain containing protein 0.0178 0.3077 0.3194
Brugia malayi aspartic protease BmAsp-2, identical 0.0021 0.0061 0.0061
Plasmodium falciparum transporter, putative 0.0059 0.0788 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0037 0.0365 0.0579
Schistosoma mansoni sodium-dependent amino acid transporter 0.0059 0.0788 0.0818
Plasmodium falciparum plasmepsin IX 0.0021 0.0061 0.0777
Trichomonas vaginalis Importin beta-1 subunit, putative 0.002 0.0035 0.0615
Plasmodium vivax amine transporter, putative 0.0059 0.0788 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0059 0.0788 0.0818
Plasmodium falciparum plasmepsin VII 0.0021 0.0061 0.0777
Loa Loa (eye worm) MH2 domain-containing protein 0.054 1 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0037 0.0365 0.0579
Brugia malayi Importin beta-1 subunit 0.0024 0.0122 0.0122
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0061 0.0064
Schistosoma mansoni hypothetical protein 0.031 0.56 0.5813
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0059 0.0788 0.0818
Brugia malayi latrophilin 2 splice variant baaae 0.0209 0.3665 0.3665
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0059 0.0788 0.0818
Brugia malayi hypothetical protein 0.0059 0.0788 0.0788
Echinococcus granulosus geminin 0.031 0.56 0.8886
Echinococcus multilocularis smad 0.0037 0.0365 0.0579
Entamoeba histolytica hypothetical protein 0.002 0.0035 0.0408
Echinococcus multilocularis jumonji domain containing protein 0.0036 0.0353 0.056
Trypanosoma brucei importin beta-1 subunit, putative 0.0024 0.0122 0.2584
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0061 0.0064
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0037 0.0365 0.0379
Loa Loa (eye worm) hypothetical protein 0.0059 0.0788 0.0788
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0364 0.0378
Echinococcus granulosus tar DNA binding protein 0.0116 0.1881 0.2985
Loa Loa (eye worm) acetyltransferase 0.0144 0.2424 0.2424
Echinococcus multilocularis geminin 0.031 0.56 0.8886
Plasmodium vivax importin-beta 2, putative 0.0024 0.0122 0.1544
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0097 0.1514 0.2403
Loa Loa (eye worm) transcription factor SMAD2 0.054 1 1
Plasmodium falciparum phd finger protein, putative 0.0026 0.0158 0.2007
Schistosoma mansoni tar DNA-binding protein 0.0116 0.1881 0.1953
Schistosoma mansoni smad 0.0037 0.0365 0.0379
Brugia malayi PHD-finger family protein 0.0072 0.1045 0.1045
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0059 0.0788 0.0818
Trichomonas vaginalis Importin beta-1 subunit, putative 0.002 0.0035 0.0615
Schistosoma mansoni sodium/chloride dependent transporter 0.0059 0.0788 0.0818
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0306 0.5519 0.5519
Echinococcus multilocularis sodium and chloride dependent glycine 0.0059 0.0788 0.1251
Onchocerca volvulus 0.0347 0.6302 1
Echinococcus granulosus smad 0.0037 0.0365 0.0579
Loa Loa (eye worm) hypothetical protein 0.0106 0.1693 0.1693
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0168 0.2873 0.4558
Loa Loa (eye worm) hypothetical protein 0.002 0.005 0.005
Trypanosoma cruzi importin beta-1 subunit, putative 0.002 0.0035 0.0733
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0306 0.5519 0.5519
Brugia malayi PHD-finger family protein 0.0026 0.0158 0.0158
Loa Loa (eye worm) PHD-finger family protein 0.0026 0.0158 0.0158
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0021 0.0061 0.0061
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0059 0.0788 1
Plasmodium vivax plasmepsin V, putative 0.0021 0.0061 0.0777
Brugia malayi MH1 domain containing protein 0.0037 0.0365 0.0365
Schistosoma mansoni zinc finger protein 0.0058 0.0762 0.0791
Plasmodium vivax hypothetical protein, conserved 0.0059 0.0788 1
Loa Loa (eye worm) hypothetical protein 0.0347 0.6302 0.6302
Entamoeba histolytica hypothetical protein 0.0062 0.0847 1
Schistosoma mansoni smad1 5 8 and 0.0037 0.0365 0.0379
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0061 0.0064
Trypanosoma cruzi ISWI complex protein 0.0042 0.0471 1
Plasmodium falciparum plasmepsin VI 0.0021 0.0061 0.0777
Loa Loa (eye worm) MH1 domain-containing protein 0.0037 0.0365 0.0365
Plasmodium falciparum amino acid transporter, putative 0.0059 0.0788 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0026 0.0158 0.2007
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0168 0.2873 0.4558
Schistosoma mansoni tar DNA-binding protein 0.0116 0.1881 0.1953
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0097 0.1514 0.2403
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0062 0.0855 0.1356
Loa Loa (eye worm) hypothetical protein 0.0026 0.0158 0.0158
Plasmodium falciparum plasmepsin X 0.0021 0.0061 0.0777
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0021 0.0061 0.0777
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0021 0.0061 0.0777
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0168 0.2873 0.2982
Echinococcus granulosus serotonin transporter 0.0347 0.6302 1
Toxoplasma gondii aspartyl protease ASP3 0.0021 0.0061 0.0777
Loa Loa (eye worm) latrophilin receptor protein 2 0.0097 0.1514 0.1514
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0059 0.0788 0.1251
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.0562 0.0891
Echinococcus multilocularis tar DNA binding protein 0.0116 0.1881 0.2985
Echinococcus granulosus histone acetyltransferase KAT2B 0.0134 0.2224 0.353
Schistosoma mansoni transcription factor LCR-F1 0.0062 0.0847 0.0879
Brugia malayi MH2 domain containing protein 0.0037 0.0365 0.0365
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0059 0.0788 0.1251
Echinococcus multilocularis lysine specific demethylase 5A 0.0031 0.0263 0.0417
Echinococcus granulosus fetal alzheimer antigen falz 0.0062 0.0855 0.1356
Onchocerca volvulus 0.0059 0.0788 0.1165
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0021 0.0061 0.0097
Echinococcus granulosus sodium and chloride dependent glycine 0.0059 0.0788 0.1251
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0085 0.129 0.2047
Brugia malayi hypothetical protein 0.0021 0.0061 0.0061
Plasmodium falciparum plasmepsin I 0.0021 0.0061 0.0777
Plasmodium falciparum plasmepsin II 0.0021 0.0061 0.0777
Toxoplasma gondii aspartyl protease ASP1 0.0021 0.0061 0.0777
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.0562 0.7128
Schistosoma mansoni smad1 5 8 and 0.0037 0.0365 0.0379
Echinococcus multilocularis mothers against decapentaplegic 5 0.0037 0.0365 0.0579
Loa Loa (eye worm) hypothetical protein 0.0209 0.3665 0.3665
Schistosoma mansoni hypothetical protein 0.0257 0.4582 0.4756
Schistosoma mansoni smad1 5 8 and 0.0037 0.0365 0.0379
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0059 0.0788 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0059 0.0788 0.0788
Loa Loa (eye worm) hypothetical protein 0.0121 0.1984 0.1984
Echinococcus multilocularis peregrin 0.0036 0.0348 0.0552
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0097 0.1514 0.1514
Plasmodium vivax aspartyl protease, putative 0.0021 0.0061 0.0777
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0168 0.2873 0.2982
Schistosoma mansoni methyl-cpg binding protein mbd 0.0047 0.0564 0.0585
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0061 0.0064
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0347 0.6302 0.6302
Loa Loa (eye worm) hypothetical protein 0.0021 0.0061 0.0061
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0116 0.1881 0.1881
Entamoeba histolytica hypothetical protein 0.0062 0.0847 1
Brugia malayi Bromodomain containing protein 0.0109 0.1754 0.1754
Loa Loa (eye worm) nuclear factor I 0.002 0.005 0.005
Plasmodium vivax plasmepsin IV, putative 0.0021 0.0061 0.0777
Echinococcus granulosus zinc finger protein 0.0058 0.0762 0.1209
Brugia malayi MH2 domain containing protein 0.0037 0.0365 0.0365
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0168 0.2873 0.4558
Loa Loa (eye worm) jmjC domain-containing protein 0.0054 0.0688 0.0688
Echinococcus multilocularis serotonin transporter 0.0347 0.6302 1
Brugia malayi Smad1 0.0037 0.0365 0.0365
Loa Loa (eye worm) hypothetical protein 0.0347 0.6302 0.6302
Schistosoma mansoni hypothetical protein 0.031 0.56 0.5813
Echinococcus granulosus peregrin 0.0036 0.0348 0.0552
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0061 0.0064
Loa Loa (eye worm) hypothetical protein 0.0116 0.1883 0.1883
Schistosoma mansoni sodium/chloride dependent transporter 0.0059 0.0788 0.0818
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0059 0.0788 0.0788
Toxoplasma gondii HEAT repeat-containing protein 0.0024 0.0122 0.1544
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0059 0.0788 0.0788
Toxoplasma gondii hypothetical protein 0.0059 0.0788 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0037 0.0365 0.0365
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0059 0.0788 0.1251
Schistosoma mansoni importin beta-1 0.0024 0.0122 0.0126
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0059 0.0788 0.1251
Brugia malayi RNA recognition motif domain containing protein 0.0116 0.1881 0.1881
Entamoeba histolytica acetyltransferase, GNAT family 0.0037 0.0372 0.4391
Brugia malayi jmjC domain containing protein 0.0085 0.129 0.129
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0099 0.1564 0.2481
Plasmodium vivax aspartyl proteinase, putative 0.0021 0.0061 0.0777
Trypanosoma brucei importin beta-1 subunit, putative 0.0024 0.0122 0.2584
Schistosoma mansoni hypothetical protein 0.0062 0.0847 0.0879
Leishmania major importin beta-1 subunit, putative 0.002 0.0035 0.0733
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0059 0.0788 0.0788
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0026 0.0158 0.0164
Brugia malayi acetyltransferase, GNAT family protein 0.0144 0.2424 0.2424
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0059 0.0788 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0059 0.0788 0.1251
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0168 0.2873 0.2873
Toxoplasma gondii PHD-finger domain-containing protein 0.0026 0.0158 0.2007
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0168 0.2873 0.2873
Trypanosoma brucei ISWI complex protein 0.0042 0.0471 1
Schistosoma mansoni hypothetical protein 0.0057 0.0753 0.0782
Echinococcus granulosus PHD finger protein rhinoceros 0.0026 0.0158 0.0251
Brugia malayi aspartic protease BmAsp-1, identical 0.0021 0.0061 0.0061

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.9 nM BindingDB_Patents: Fluorescence Resonance Energy Transfer Assay. The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2 nM) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50 nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm). ChEMBL. No reference
IC50 (binding) = 8.9 nM BindingDB_Patents: Fluorescence Resonance Energy Transfer Assay. The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2 nM) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50 nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm). ChEMBL. No reference
IC50 (binding) = 303020 nM BindingDB_Patents: Fluorescence Resonance Energy Transfer Assay. Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme (9 nM) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, is added thereto. The assays are effectively started by the addition of different FRET substrates (20 nM for Cat D) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. The Cat D substrate peptide sequence is based on sequence #1 of Table 1 from Gulnik et al. FEBS Letters v413 p379-384 1997. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (Cat D excitation 500 nm and emission 580 nm). ChEMBL. No reference
IC50 (binding) = 303020 nM BindingDB_Patents: Fluorescence Resonance Energy Transfer Assay. Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme (9 nM) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, is added thereto. The assays are effectively started by the addition of different FRET substrates (20 nM for Cat D) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. The Cat D substrate peptide sequence is based on sequence #1 of Table 1 from Gulnik et al. FEBS Letters v413 p379-384 1997. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (Cat D excitation 500 nm and emission 580 nm). ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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