Detailed information for compound 1111586

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.427 | Formula: C18H24FN7O3
  • H donors: 4 H acceptors: 2 LogP: -0.06 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)NOCCNC(=O)Cn1c(C)cnc(c1=O)NCCc1ccc(cc1)F
  • InChi: 1S/C18H24FN7O3/c1-12-10-24-16(23-7-6-13-2-4-14(19)5-3-13)17(28)26(12)11-15(27)22-8-9-29-25-18(20)21/h2-5,10H,6-9,11H2,1H3,(H,22,27)(H,23,24)(H4,20,21,25)
  • InChiKey: QPZYKKFOBXQKBU-UHFFFAOYSA-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 protease, serine, 1 (trypsin 1) References
Homo sapiens protease, serine, 2 (trypsin 2) References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens protease, serine, 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 3 261 aa 234 aa 25.2 %
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 2 (trypsin 2) 247 aa 240 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0053 0.0173 0.068
Loa Loa (eye worm) hypothetical protein 0.0146 0.0592 0.2333
Echinococcus multilocularis para nitrobenzyl esterase 0.0025 0.0045 0.0045
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0048 0.003
Onchocerca volvulus 0.003 0.007 0.0197
Brugia malayi RNA, U transporter 1 0.0081 0.0298 0.1149
Onchocerca volvulus 0.0025 0.0048 0.0086
Schistosoma mansoni hypothetical protein 0.0021 0.003 0.0012
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0072 0.0257 0.024
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0107 0.0107
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0048 0.003
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0018 0.007
Schistosoma mansoni transcription factor LCR-F1 0.0076 0.0276 0.0258
Onchocerca volvulus 0.0093 0.0354 0.1571
Echinococcus granulosus Niemann Pick C1 protein 0.0111 0.0431 0.0431
Onchocerca volvulus 0.0025 0.0045 0.0075
Schistosoma mansoni microtubule-associated protein tau 0.224 1 1
Toxoplasma gondii kringle domain-containing protein 0.0021 0.003 0.0048
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0048 0.003
Echinococcus multilocularis chromobox protein 1 0.0069 0.0243 0.0243
Brugia malayi hypothetical protein 0.0025 0.0048 0.016
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0038 0.1309
Entamoeba histolytica hypothetical protein 0.0037 0.0099 0.0324
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0048 0.003
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0061 0.0206 0.0206
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0206 0.0189
Loa Loa (eye worm) carboxylesterase 0.0025 0.0045 0.0179
Echinococcus multilocularis Mastin 0.0025 0.0048 0.0048
Echinococcus multilocularis lamin 0.003 0.007 0.007
Leishmania major hypothetical protein, conserved 0.0021 0.003 0.0048
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0026 0.0052 1
Giardia lamblia Kinase, CMGC MAPK 0.0053 0.0173 0.0615
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0007 0.0028
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0028 0.0112
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.0243 0.0958
Loa Loa (eye worm) hypothetical protein 0.0021 0.003 0.0118
Echinococcus multilocularis acetylcholinesterase 0.0146 0.0592 0.0592
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0028 0.0084
Entamoeba histolytica transcription factor BTF3, putative 0.0037 0.0099 0.0324
Echinococcus granulosus tissue type plasminogen activator 0.0021 0.003 0.003
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0053 0.0173 1
Schistosoma mansoni intermediate filament proteins 0.003 0.007 0.0053
Echinococcus multilocularis geminin 0.037 0.1599 0.1599
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0057 0.0156
Schistosoma mansoni hypothetical protein 0.0046 0.014 0.0122
Onchocerca volvulus 0.048 0.2093 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0254 0.1077 0.4243
Echinococcus multilocularis Niemann Pick C1 protein 0.0111 0.0431 0.0431
Brugia malayi Protein kinase domain containing protein 0.0021 0.003 0.0089
Brugia malayi MAP kinase sur-1 0.0053 0.0173 0.0654
Echinococcus granulosus para nitrobenzyl esterase 0.0025 0.0045 0.0045
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0025 0.0048 0.0048
Brugia malayi Kringle domain containing protein 0.0021 0.003 0.0089
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0061 0.0206 0.0749
Brugia malayi chromobox protein homolog 3 0.0039 0.0107 0.0396
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0026 0.0052 0.5
Echinococcus multilocularis glycoprotein Antigen 5 0.0025 0.0048 0.0048
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0061 0.0206 0.0206
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0089 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0107 0.0355
Plasmodium vivax SET domain protein, putative 0.0061 0.0206 0.0749
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0093 0.0354 0.0337
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0173 0.0155
Loa Loa (eye worm) ICD-1 protein 0.0037 0.0099 0.0392
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0038 0.008
Loa Loa (eye worm) hypothetical protein 0.0047 0.0148 0.0582
Schistosoma mansoni gliotactin 0.0025 0.0045 0.0028
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0053 0.0173 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0107 0.5768
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0089 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0076 0.0276 0.0276
Onchocerca volvulus 0.0344 0.1482 0.7036
Loa Loa (eye worm) hypothetical protein 0.0025 0.0045 0.0179
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0121 0.0408
Loa Loa (eye worm) hypothetical protein 0.0025 0.0045 0.0179
Schistosoma mansoni inositol monophosphatase 0.0038 0.0107 0.009
Echinococcus granulosus glycoprotein Antigen 5 0.0025 0.0048 0.0048
Echinococcus multilocularis mitogen activated protein kinase 3 0.0053 0.0173 0.0173
Echinococcus granulosus intermediate filament protein 0.003 0.007 0.007
Echinococcus multilocularis acetylcholinesterase 0.0146 0.0592 0.0592
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0146 0.0592 0.0575
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0026 0.0052 0.0138
Entamoeba histolytica hypothetical protein 0.0026 0.0052 0.0138
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0038 0.008
Schistosoma mansoni hypothetical protein 0.0025 0.0048 0.003
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0058 0.0196 0.0196
Loa Loa (eye worm) hypothetical protein 0.0025 0.0045 0.0179
Schistosoma mansoni hypothetical protein 0.0076 0.0276 0.0258
Schistosoma mansoni chromobox protein 0.0069 0.0243 0.0226
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0028 0.0042
Onchocerca volvulus 0.0025 0.0048 0.0086
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0026 0.0052 0.0138
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0121 0.0408
Echinococcus granulosus neuropeptide receptor A26 0.1052 0.4661 0.4661
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0048 0.003
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0048 0.0048
Brugia malayi intermediate filament protein 0.003 0.007 0.025
Brugia malayi Carboxylesterase family protein 0.0146 0.0592 0.2311
Schistosoma mansoni ran 0.0021 0.0028 0.0011
Loa Loa (eye worm) hypothetical protein 0.0025 0.0045 0.0179
Echinococcus multilocularis sterol regulatory element binding protein 0.0047 0.0148 0.0148
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0048 0.003
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0048 0.003
Brugia malayi Heterochromatin protein 1 0.0069 0.0243 0.0933
Plasmodium vivax macrophage migration inhibitory factor, putative 0.058 0.2538 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0028 0.0028
Echinococcus granulosus neuropeptide s receptor 0.1052 0.4661 0.4661
Brugia malayi Bm-MIF-1, identical 0.058 0.2538 1
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.058 0.2538 1
Echinococcus granulosus geminin 0.037 0.1599 0.1599
Onchocerca volvulus 0.0025 0.0045 0.0075
Mycobacterium tuberculosis Carboxylesterase LipT 0.0025 0.0045 0.3889
Echinococcus granulosus Niemann Pick C1 protein 0.0158 0.0645 0.0645
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0344 0.1482 0.1467
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0062 0.0176
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0026 0.0052 0.4863
Schistosoma mansoni importin beta-1 0.0028 0.0062 0.0045
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0048 0.003
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0107 1
Schistosoma mansoni lamin 0.003 0.007 0.0053
Schistosoma mansoni hypothetical protein 0.037 0.1599 0.1584
Echinococcus granulosus transmembrane protease serine 3 0.0025 0.0048 0.0048
Echinococcus granulosus Mastin 0.0025 0.0048 0.0048
Leishmania major phosphopantetheinyl transferase-like protein 0.0026 0.0052 0.0138
Leishmania major GTP-binding protein, putative 0.0021 0.0028 0.0042
Onchocerca volvulus 0.0072 0.0257 0.11
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0028 0.0028
Echinococcus multilocularis transcription factor btf3 0.0037 0.0099 0.0099
Echinococcus multilocularis lamin dm0 0.003 0.007 0.007
Echinococcus multilocularis chromobox protein 1 0.0069 0.0243 0.0243
Trichomonas vaginalis chromobox protein, putative 0.0069 0.0243 0.0895
Echinococcus granulosus carboxylesterase 5A 0.0146 0.0592 0.0592
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0053 0.0173 0.0615
Echinococcus multilocularis expressed conserved protein 0.0104 0.0401 0.0401
Schistosoma mansoni neuroligin 3 (S09 family) 0.0025 0.0045 0.0028
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0018 0.0018
Trypanosoma brucei transcription factor BTF3, putative 0.0037 0.0099 0.5271
Schistosoma mansoni acetylcholinesterase 0.0025 0.0045 0.0028
Onchocerca volvulus 0.0319 0.1368 0.6486
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0028 0.0042
Echinococcus granulosus mitogen activated protein kinase 3 0.0053 0.0173 0.0173
Schistosoma mansoni hypothetical protein 0.0304 0.13 0.1284
Echinococcus granulosus neuroligin 0.0025 0.0045 0.0045
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0062 0.0062
Echinococcus multilocularis musashi 0.003 0.007 0.007
Echinococcus granulosus transcription factor btf3 0.0037 0.0099 0.0099
Echinococcus granulosus acetylcholinesterase 0.0146 0.0592 0.0592
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0112 0.0439 0.0422
Echinococcus multilocularis BC026374 protein (S09 family) 0.0025 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0344 0.1482 0.5837
Echinococcus multilocularis enteropeptidase 0.0025 0.0048 0.0048
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0025 0.0048 0.016
Onchocerca volvulus 0.0025 0.0045 0.0075
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0021 0.003 0.0048
Trypanosoma brucei hypothetical protein, conserved 0.0026 0.0052 0.2237
Echinococcus multilocularis carboxylesterase 5A 0.0146 0.0592 0.0592
Echinococcus granulosus L aminoadipate semialdehyde 0.0093 0.0354 0.0354
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0026 0.0052 0.0138
Brugia malayi hypothetical protein 0.0025 0.0045 0.0151
Trichomonas vaginalis ran, putative 0.0021 0.0028 0.0042
Mycobacterium ulcerans hypothetical protein 0.0025 0.0048 0.3346
Brugia malayi Pre-SET motif family protein 0.0061 0.0206 0.0787
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0107 0.0376
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0099 0.0324
Loa Loa (eye worm) hypothetical protein 0.0146 0.0592 0.2333
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0304 0.13 0.512
Schistosoma mansoni hypothetical protein 0.0046 0.014 0.0122
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.007 0.025
Loa Loa (eye worm) hypothetical protein 0.0028 0.0062 0.0245
Entamoeba histolytica hypothetical protein 0.0023 0.0038 0.008
Brugia malayi Carboxylesterase family protein 0.0025 0.0045 0.0151
Echinococcus granulosus histone lysine methyltransferase setb 0.0061 0.0206 0.0206
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0099 0.0324
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.092 0.407 0.407
Leishmania major importin beta-1 subunit, putative 0.0023 0.0038 0.008
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0018 0.0018
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0107 0.0355
Brugia malayi beta-NAC-like protein 0.0037 0.0099 0.0364
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.0173 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0053 0.0173 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0076 0.0276 0.0276
Trichomonas vaginalis spcc417.12 protein, putative 0.0025 0.0045 0.011
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0048 0.003
Echinococcus multilocularis neuropeptide s receptor 0.1052 0.4661 0.4661
Entamoeba histolytica hypothetical protein 0.0076 0.0276 0.1023
Echinococcus granulosus lamin 0.003 0.007 0.007
Echinococcus granulosus importin subunit beta 1 0.0028 0.0062 0.0062
Loa Loa (eye worm) hypothetical protein 0.0344 0.1482 0.5837
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0053 0.0173 0.0615
Onchocerca volvulus 0.003 0.007 0.0195
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0111 0.0431 0.1642
Schistosoma mansoni lamin 0.003 0.007 0.0053
Brugia malayi Trypsin-like protease protein 5 0.0025 0.0048 0.016
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0107 0.0356
Loa Loa (eye worm) TK/ROR protein kinase 0.0021 0.003 0.0118
Loa Loa (eye worm) hypothetical protein 0.0025 0.0048 0.0188
Loa Loa (eye worm) hypothetical protein 0.0025 0.0045 0.0179
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0206 0.0189
Onchocerca volvulus 0.0025 0.0048 0.0086
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0038 0.008
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.007 0.0278
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0107 0.5768
Entamoeba histolytica Ran family GTPase 0.0021 0.0028 0.0042
Plasmodium falciparum basic transcription factor 3b, putative 0.0037 0.0099 0.0324
Echinococcus multilocularis Niemann Pick C1 protein 0.0158 0.0645 0.0645
Brugia malayi CHE-14 protein 0.0047 0.0148 0.0555
Loa Loa (eye worm) hypothetical protein 0.0025 0.0048 0.0188
Brugia malayi Trypsin family protein 0.0025 0.0048 0.016
Onchocerca volvulus 0.0025 0.0045 0.0075
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0107 0.0355
Loa Loa (eye worm) hypothetical protein 0.0058 0.0196 0.0771
Schistosoma mansoni transcription factor btf3 0.0037 0.0099 0.0082
Loa Loa (eye worm) hypothetical protein 0.003 0.007 0.0278
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0247 0.1045 0.4117
Entamoeba histolytica hypothetical protein 0.0076 0.0276 0.1023
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0057 0.0156
Loa Loa (eye worm) acetylcholinesterase 1 0.0146 0.0592 0.2333
Schistosoma mansoni patched 1 0.0047 0.0148 0.013
Brugia malayi Trypsin family protein 0.0025 0.0048 0.016
Echinococcus granulosus lamin dm0 0.003 0.007 0.007
Echinococcus multilocularis neuropeptide receptor A26 0.1052 0.4661 0.4661
Brugia malayi Inositol-1 0.0038 0.0107 0.0395
Echinococcus multilocularis protein patched 0.0047 0.0148 0.0148
Schistosoma mansoni BC026374 protein (S09 family) 0.0025 0.0045 0.0028
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0048 0.003
Echinococcus multilocularis microtubule associated protein 2 0.224 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0048 0.003
Schistosoma mansoni hypothetical protein 0.037 0.1599 0.1584
Brugia malayi Carboxylesterase family protein 0.0025 0.0045 0.0151
Plasmodium vivax importin-beta 2, putative 0.0028 0.0062 0.0176
Loa Loa (eye worm) trypsin family protein 0.0025 0.0048 0.0188
Loa Loa (eye worm) hypothetical protein 0.0025 0.0048 0.0188
Brugia malayi Niemann-Pick C1 protein precursor 0.0111 0.0431 0.1676
Echinococcus granulosus BC026374 protein S09 family 0.0025 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0025 0.0045 0.0179
Echinococcus multilocularis neuroligin 0.0025 0.0045 0.0045
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0025 0.0045 0.0045
Brugia malayi Importin beta-1 subunit 0.0028 0.0062 0.0217
Mycobacterium ulcerans carboxylesterase, LipT 0.0025 0.0045 0.3101
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0028 0.0042
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0048 0.003
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.058 0.2538 1
Echinococcus granulosus enteropeptidase 0.0025 0.0048 0.0048
Echinococcus multilocularis snurportin 1 0.0304 0.13 0.13
Brugia malayi follicle stimulating hormone receptor 0.0254 0.1077 0.4227
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0107 0.0107
Loa Loa (eye worm) inositol-1 0.0038 0.0107 0.0422
Echinococcus multilocularis transmembrane protease serine 3 0.0025 0.0048 0.0048
Schistosoma mansoni chromobox protein 0.0069 0.0243 0.0226
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0173 0.0615
Plasmodium falciparum importin beta, putative 0.0028 0.0062 0.0176
Leishmania major macrophage migration inhibitory factor-like protein 0.058 0.2538 1
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0099 0.0324
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0028 0.0042
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0025 0.0045 0.011
Loa Loa (eye worm) hypothetical protein 0.0061 0.0206 0.0813
Loa Loa (eye worm) hypothetical protein 0.0025 0.0045 0.0179
Onchocerca volvulus 0.003 0.007 0.0197
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0025 0.0048 0.0048
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0107 0.5768
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0028 0.0691
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0026 0.0052 0.3878
Trypanosoma cruzi transcription factor btf3, putative 0.0037 0.0099 0.5271
Loa Loa (eye worm) hypothetical protein 0.003 0.0068 0.0268
Plasmodium falciparum macrophage migration inhibitory factor 0.058 0.2538 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0048 0.0188
Echinococcus multilocularis mitogen activated protein kinase 0.0053 0.0173 0.0173
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.0045 0.0028
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0173 0.0615
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0107 0.0355
Schistosoma mansoni hypothetical protein 0.0046 0.014 0.0122
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0026 0.0052 0.3878
Brugia malayi Carboxylesterase family protein 0.0025 0.0045 0.0151
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0047 0.0148 0.0582
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0206 0.0189
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0018 0.0041
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.058 0.2538 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0048 0.003
Loa Loa (eye worm) macrophage migration inhibitory factor 0.058 0.2538 1
Plasmodium vivax basic transcription factor 3b, putative 0.0037 0.0099 0.0324
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0173 0.0615
Trypanosoma cruzi transcription factor btf3, putative 0.0037 0.0099 0.5271
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0025 0.0048 0.003
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0026 0.0052 0.0138
Echinococcus multilocularis tissue type plasminogen activator 0.0021 0.003 0.003
Schistosoma mansoni hypothetical protein 0.0025 0.0048 0.003
Brugia malayi hypothetical protein 0.0076 0.0276 0.106
Entamoeba histolytica hypothetical protein 0.0076 0.0276 0.1023
Brugia malayi Trypsin family protein 0.0025 0.0048 0.016
Toxoplasma gondii NAC domain-containing protein 0.0037 0.0099 0.0324
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0048 0.003
Echinococcus granulosus snurportin 1 0.0304 0.13 0.13
Brugia malayi Carboxylesterase family protein 0.0146 0.0592 0.2311
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0148 0.0516
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0422 0.1831 0.7215
Onchocerca volvulus 0.0025 0.0048 0.0086
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0121 0.044
Onchocerca volvulus 0.0025 0.0048 0.0086
Trichomonas vaginalis set domain proteins, putative 0.048 0.2093 0.8235
Echinococcus multilocularis protein dispatched 1 0.0054 0.0178 0.0178
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.003 0.0786
Echinococcus granulosus chromobox protein 1 0.0069 0.0243 0.0243
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0062 0.2869
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.0045 0.0028
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0107 0.0356
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0344 0.1482 0.1467
Echinococcus multilocularis L aminoadipate semialdehyde 0.0093 0.0354 0.0354
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0025 0.0045 0.3889
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.0173 1
Loa Loa (eye worm) intermediate filament protein 0.003 0.007 0.0278
Leishmania major basic transcription factor 3a, putative 0.0037 0.0099 0.0324
Trichomonas vaginalis chromobox protein, putative 0.0069 0.0243 0.0895
Loa Loa (eye worm) carboxylesterase 0.0146 0.0592 0.2333
Echinococcus granulosus mitogen activated protein kinase 0.0053 0.0173 0.0173
Loa Loa (eye worm) hypothetical protein 0.0093 0.0354 0.1395
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0247 0.1045 0.4117
Loa Loa (eye worm) hypothetical protein 0.0025 0.0048 0.0188
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0107 1
Schistosoma mansoni inositol monophosphatase 0.0038 0.0107 0.009
Brugia malayi Pre-SET motif family protein 0.0422 0.1831 0.7207
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.0045 0.0028
Echinococcus granulosus expressed conserved protein 0.0104 0.0401 0.0401
Schistosoma mansoni hypothetical protein 0.0046 0.014 0.0122
Trypanosoma brucei protein kinase, putative 0.0053 0.0173 1
Trichomonas vaginalis conserved hypothetical protein 0.058 0.2538 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0173 0.0615
Giardia lamblia Macrophage migration inhibitory factor 0.058 0.2538 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0053 0.0173 0.0615
Echinococcus granulosus Protein patched homolog 1 0.0047 0.0148 0.0148
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0025 0.0048 0.0048
Loa Loa (eye worm) carboxylesterase 0.0025 0.0045 0.0179
Loa Loa (eye worm) hypothetical protein 0.0039 0.0107 0.0423
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0048 0.003
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0028 0.0691
Loa Loa (eye worm) hypothetical protein 0.003 0.007 0.0276
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0028 0.0691
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0107 0.0355
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0025 0.0045 0.3889
Schistosoma mansoni ran 0.0021 0.0028 0.0011
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0107 0.0355
Brugia malayi Carboxylesterase family protein 0.0025 0.0045 0.0151
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0093 0.0354 0.1371
Loa Loa (eye worm) hypothetical protein 0.0111 0.0431 0.17
Entamoeba histolytica hypothetical protein 0.0076 0.0276 0.1023
Onchocerca volvulus 0.0025 0.0045 0.0075
Echinococcus granulosus chromobox protein 1 0.0069 0.0243 0.0243
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0062 0.2869
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0026 0.0052 0.3878
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0048 0.003
Echinococcus granulosus acetylcholinesterase 0.0146 0.0592 0.0592
Plasmodium falciparum cysteine repeat modular protein 1 0.0021 0.003 0.0048
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0025 0.0045 0.0045
Echinococcus granulosus sterol regulatory element binding protein 0.0047 0.0148 0.0148
Brugia malayi Trypsin family protein 0.0344 0.1482 0.5825
Leishmania major macrophage migration inhibitory factor-like protein 0.058 0.2538 1

Activities

Activity type Activity value Assay description Source Reference
INH (ADMET) = 5.9 uM Inhibition of CYP3A4 ChEMBL. 20102150
Ki (binding) = 13 nM Inhibition of human alpha-thrombin ChEMBL. 20102150
Ki (binding) = 1600 nM Inhibition of human trypsin ChEMBL. 20102150
Papp (ADMET) = 0.55 10'-6 cm/s Apparent permeability from apical to basolateral side of human Caco-2 cells ChEMBL. 20102150
Papp (ADMET) = 1.48 10'-6 cm/s Apparent permeability from basolateral to apical side of human Caco-2 cells ChEMBL. 20102150

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

1 literature reference was collected for this gene.

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