Detailed information for compound 1034824

Basic information

Technical information
  • TDR Targets ID: 1034824
  • Name: (3S,6S,9aS)-N-[(3S)-1-carbamimidoyl-2-hydroxy piperidin-3-yl]-6-[(3-methyl-1,2,3,4-tetrahyd roquinolin-8-yl)sulfonylamino]-5-oxo-1,2,3,6, 7,8,9,9a-octahydropyrrolo[5,1-g]azepine-3-car boxamide hydrochloride
  • MW: 598.158 | Formula: C26H40ClN7O5S
  • H donors: 5 H acceptors: 5 LogP: 2.44 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC1CNc2c(C1)cccc2S(=O)(=O)N[C@H]1CCC[C@@H]2N(C1=O)[C@@H](CC2)C(=O)N[C@H]1CCCN(C1O)C(=N)N.Cl
  • InChi: 1S/C26H39N7O5S.ClH/c1-15-13-16-5-2-9-21(22(16)29-14-15)39(37,38)31-19-7-3-6-17-10-11-20(33(17)25(19)36)23(34)30-18-8-4-12-32(24(18)35)26(27)28;/h2,5,9,15,17-20,24,29,31,35H,3-4,6-8,10-14H2,1H3,(H3,27,28)(H,30,34);1H/t15?,17-,18-,19-,20-,24?;/m0./s1
  • InChiKey: RITRGMCNUPSEBT-DCZAXYNPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S,6S,9aS)-N-[(3S)-1-carbamimidoyl-2-hydroxy-3-piperidyl]-6-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[5,1-g]azepine-3-carboxamide hydrochloride
  • (3S,6S,9aS)-N-[(3S)-1-carbamimidoyl-2-hydroxy-3-piperidinyl]-6-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[5,1-g]azepine-3-carboxamide hydrochloride
  • (3S,6S,9aS)-N-[(3S)-1-amidino-2-hydroxy-3-piperidyl]-5-keto-6-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-1,2,3,6,7,8,9,9a-octahydropyrrolo[5,1-g]azepine-3-carboxamide hydrochloride
  • (3S,6S,9aS)-N-[(3S)-1-carbamimidoyl-2-hydroxy-piperidin-3-yl]-6-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[5,1-g]azepine-3-carboxamide hydrochloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens plasminogen Starlite/ChEMBL No references
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL No references
Bos taurus Trypsin I 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) hypothetical protein 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
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Trypsin I   246 aa 266 aa 22.2 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin I   246 aa 234 aa 26.9 %
Drosophila melanogaster Jonah 99Ci Trypsin I   246 aa 237 aa 32.9 %
Drosophila melanogaster CG31267 gene product from transcript CG31267-RA Trypsin I   246 aa 234 aa 32.5 %
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family Trypsin I   246 aa 287 aa 27.5 %
Drosophila melanogaster CG31220 gene product from transcript CG31220-RB Trypsin I   246 aa 227 aa 29.5 %
Drosophila melanogaster CG18420 gene product from transcript CG18420-RA Trypsin I   246 aa 243 aa 28.8 %
Drosophila melanogaster CG3505 gene product from transcript CG3505-RA Trypsin I   246 aa 235 aa 29.8 %
Drosophila melanogaster CG9733 gene product from transcript CG9733-RB Trypsin I   246 aa 262 aa 30.1 %
Schistosoma japonicum Cercarial protease precursor (EC 3.4.21.-) (Cercarial elastase), putative Trypsin I   246 aa 207 aa 24.6 %
Echinococcus granulosus glycoprotein Antigen 5 Trypsin I   246 aa 299 aa 23.4 %
Echinococcus granulosus transmembrane protease serine 3 Trypsin I   246 aa 233 aa 33.5 %
Neospora caninum glycine cleavage T-protein domain containing protein, putative Trypsin I   246 aa 203 aa 21.7 %
Drosophila melanogaster CG34436 gene product from transcript CG34436-RA Trypsin I   246 aa 208 aa 24.0 %
Drosophila melanogaster CG5909 gene product from transcript CG5909-RA Trypsin I   246 aa 261 aa 28.0 %
Schistosoma japonicum Enteropeptidase, putative Trypsin I   246 aa 264 aa 24.6 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Trypsin I   246 aa 304 aa 24.0 %
Brugia malayi Trypsin family protein Trypsin I   246 aa 270 aa 23.3 %
Drosophila melanogaster Spatzle-Processing Enzyme Trypsin I   246 aa 272 aa 31.6 %
Drosophila melanogaster CG30287 gene product from transcript CG30287-RA Trypsin I   246 aa 259 aa 26.6 %
Drosophila melanogaster CG30083 gene product from transcript CG30083-RB Trypsin I   246 aa 209 aa 31.1 %
Drosophila melanogaster CG33458 gene product from transcript CG33458-RA Trypsin I   246 aa 248 aa 28.2 %
Drosophila melanogaster CG9673 gene product from transcript CG9673-RB Trypsin I   246 aa 260 aa 27.7 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Trypsin I   246 aa 262 aa 34.0 %
Drosophila melanogaster CG33465 gene product from transcript CG33465-RC Trypsin I   246 aa 235 aa 25.1 %
Drosophila melanogaster CG31326 gene product from transcript CG31326-RA Trypsin I   246 aa 249 aa 24.5 %
Schistosoma mansoni aminopeptidase PILS (M01 family) Trypsin I   246 aa 301 aa 23.9 %
Drosophila melanogaster CG17239 gene product from transcript CG17239-RB Trypsin I   246 aa 223 aa 34.5 %
Drosophila melanogaster CG14990 gene product from transcript CG14990-RA Trypsin I   246 aa 238 aa 28.6 %
Onchocerca volvulus Trypsin I   246 aa 247 aa 21.1 %
Echinococcus granulosus enteropeptidase Trypsin I   246 aa 230 aa 27.0 %
Drosophila melanogaster CG4815 gene product from transcript CG4815-RA Trypsin I   246 aa 205 aa 27.8 %
Loa Loa (eye worm) hypothetical protein Trypsin I   246 aa 217 aa 24.0 %
Drosophila melanogaster CG18180 gene product from transcript CG18180-RA Trypsin I   246 aa 233 aa 30.0 %
Drosophila melanogaster CG10405 gene product from transcript CG10405-RB Trypsin I   246 aa 251 aa 33.9 %
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Trypsin I   246 aa 305 aa 23.9 %
Drosophila melanogaster CG13744 gene product from transcript CG13744-RA Trypsin I   246 aa 249 aa 31.3 %
Echinococcus multilocularis transmembrane protease serine 3 Trypsin I   246 aa 233 aa 33.9 %
Drosophila melanogaster Jonah 66Ci Trypsin I   246 aa 272 aa 30.5 %
Drosophila melanogaster CG4914 gene product from transcript CG4914-RA Trypsin I   246 aa 246 aa 38.2 %
Schistosoma japonicum ko:K09637 transmembrane protease, serine 6, putative Trypsin I   246 aa 242 aa 30.6 %
Drosophila melanogaster CG30323 gene product from transcript CG30323-RB Trypsin I   246 aa 208 aa 23.1 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin I   246 aa 241 aa 27.0 %
Drosophila melanogaster CG30288 gene product from transcript CG30288-RC Trypsin I   246 aa 250 aa 29.6 %
Mycobacterium tuberculosis Membrane-associated serine protease Trypsin I   246 aa 203 aa 20.7 %
Drosophila melanogaster CG3916 gene product from transcript CG3916-RA Trypsin I   246 aa 269 aa 31.6 %
Drosophila melanogaster Jonah 65Aii Trypsin I   246 aa 265 aa 34.3 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin I   246 aa 241 aa 27.0 %
Drosophila melanogaster CG32277 gene product from transcript CG32277-RA Trypsin I   246 aa 267 aa 29.2 %
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) Trypsin I   246 aa 287 aa 27.9 %
Schistosoma japonicum Transmembrane protease, serine 9, putative Trypsin I   246 aa 250 aa 23.6 %
Echinococcus multilocularis enteropeptidase Trypsin I   246 aa 230 aa 27.0 %
Echinococcus multilocularis Mastin Trypsin I   246 aa 306 aa 23.2 %
Drosophila melanogaster Jonah 65Aiii Trypsin I   246 aa 235 aa 34.9 %
Echinococcus granulosus Mastin Trypsin I   246 aa 306 aa 23.2 %
Drosophila melanogaster CG11313 gene product from transcript CG11313-RC Trypsin I   246 aa 223 aa 31.8 %
Onchocerca volvulus Trypsin I   246 aa 210 aa 21.0 %
Echinococcus multilocularis glycoprotein Antigen 5 Trypsin I   246 aa 299 aa 21.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis dna polymerase kappa 0.008 0.1583 0.1583
Toxoplasma gondii exonuclease III APE 0.002 0.0135 0.0414
Echinococcus multilocularis GPCR, family 2 0.0017 0.0064 0.0064
Schistosoma mansoni DNA polymerase eta 0.0133 0.2858 0.2858
Schistosoma mansoni hypothetical protein 0.0017 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0036 0.0533 0.0965
Brugia malayi Pre-SET motif family protein 0.0032 0.043 0.0778
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0135 0.5
Schistosoma mansoni ap endonuclease 0.002 0.0135 0.0135
Trypanosoma cruzi DNA polymerase eta, putative 0.0078 0.1532 0.1953
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0857 0.155
Onchocerca volvulus 0.005 0.0857 0.1514
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0773 0.0773
Loa Loa (eye worm) hypothetical protein 0.0025 0.0257 0.0465
Schistosoma mansoni hypothetical protein 0.004 0.0615 0.0615
Brugia malayi PAN domain containing protein 0.0017 0.0075 0.0135
Echinococcus granulosus transcription factor btf3 0.0037 0.0543 0.0543
Brugia malayi Kringle domain containing protein 0.0048 0.0814 0.1474
Trypanosoma brucei unspecified product 0.0055 0.0986 0.119
Giardia lamblia Fructose-bisphosphate aldolase 0.0301 0.6909 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.008 0.1583 0.2024
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0044 0.0733 0.0835
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.5525 0.5525
Brugia malayi PAN domain containing protein 0.0017 0.0075 0.0135
Loa Loa (eye worm) hypothetical protein 0.0017 0.0075 0.0135
Brugia malayi hypothetical protein 0.0243 0.5525 1
Onchocerca volvulus 0.0032 0.043 0.076
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1583 0.2024
Leishmania major hypothetical protein, conserved 0.0048 0.0814 0.095
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0773 0.0773
Brugia malayi ImpB/MucB/SamB family protein 0.0133 0.2858 0.5172
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 0.2564 0.2564
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0147 0.3201 0.8706
Trypanosoma cruzi hypothetical protein, conserved 0.0048 0.0814 0.095
Leishmania major basic transcription factor 3a, putative 0.0037 0.0543 0.057
Leishmania major DNA polymerase kappa, putative 0.008 0.1583 0.2024
Echinococcus multilocularis geminin 0.0361 0.8359 0.8359
Onchocerca volvulus 0.0017 0.0075 0.0132
Echinococcus multilocularis transcription factor btf3 0.0037 0.0543 0.0543
Trypanosoma cruzi hypothetical protein, conserved 0.0025 0.0257 0.017
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.043 0.043
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.2675 0.4841
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.008 0.1583 0.1583
Entamoeba histolytica hypothetical protein 0.0037 0.0543 0.0602
Leishmania major DNA damage repair protein, putative 0.0025 0.0257 0.017
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0543 0.0602
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.6909 1
Trypanosoma cruzi DNA damage repair protein, putative 0.0025 0.0257 0.017
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0147 0.3201 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0773 0.1398
Schistosoma mansoni terminal deoxycytidyl transferase 0.008 0.1583 0.1583
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0615 0.0615
Onchocerca volvulus 0.0249 0.5658 1
Onchocerca volvulus 0.012 0.2564 0.4533
Echinococcus multilocularis dna polymerase eta 0.0133 0.2858 0.2858
Brugia malayi MH2 domain containing protein 0.0125 0.2675 0.4841
Brugia malayi Protein kinase domain containing protein 0.0048 0.0814 0.1474
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1583 0.2024
Toxoplasma gondii kringle domain-containing protein 0.0048 0.0814 0.5074
Loa Loa (eye worm) hypothetical protein 0.0053 0.0937 0.1696
Loa Loa (eye worm) hypothetical protein 0.0017 0.0064 0.0116
Schistosoma mansoni hypothetical protein 0.0017 0.0064 0.0064
Entamoeba histolytica hypothetical protein 0.004 0.0615 0.0708
Leishmania major DNA polymerase kappa, putative 0.0025 0.0257 0.017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0773 0.0773
Onchocerca volvulus 0.0048 0.0814 0.1439
Schistosoma mansoni hypothetical protein 0.0361 0.8359 0.8359
Trypanosoma cruzi hypothetical protein, conserved 0.0025 0.0257 0.017
Leishmania major DNA polymerase eta, putative 0.0078 0.1532 0.1953
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.1063 0.6784
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.043 0.043
Mycobacterium ulcerans DNA polymerase IV 0.008 0.1583 0.4304
Toxoplasma gondii hypothetical protein 0.0051 0.089 0.5596
Trypanosoma cruzi DNA polymerase kappa, putative 0.008 0.1583 0.2024
Brugia malayi PAN domain containing protein 0.0017 0.0075 0.0135
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.6909 1
Leishmania major mitochondrial DNA polymerase beta 0.0316 0.7287 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0773 0.0773
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1583 0.2024
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.6909 1
Trypanosoma brucei DNA damage repair protein, putative 0.0025 0.0257 0.017
Loa Loa (eye worm) hypothetical protein 0.0243 0.5525 1
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0543 0.0602
Trypanosoma brucei chrX additional, unordered contigs 0.0025 0.0257 0.017
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0135 0.0135
Plasmodium falciparum DNA repair protein REV1, putative 0.0025 0.0257 0.1794
Trypanosoma brucei hypothetical protein, conserved 0.0025 0.0257 0.017
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0044 0.0733 0.0835
Brugia malayi PAN domain containing protein 0.0017 0.0075 0.0135
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0135 0.0367
Entamoeba histolytica hypothetical protein 0.004 0.0615 0.0708
Trypanosoma brucei DNA polymerase kappa, putative 0.0055 0.0986 0.119
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0937 0.1696
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1583 0.2024
Schistosoma mansoni hypothetical protein 0.0429 1 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.043 0.043
Treponema pallidum fructose-bisphosphate aldolase 0.0301 0.6909 1
Schistosoma mansoni hypothetical protein 0.005 0.0857 0.0857
Echinococcus granulosus tissue type plasminogen activator 0.0048 0.0814 0.0814
Brugia malayi beta-NAC-like protein 0.0037 0.0543 0.0983
Toxoplasma gondii NAC domain-containing protein 0.0037 0.0543 0.3214
Mycobacterium ulcerans DNA polymerase IV 0.008 0.1583 0.4304
Loa Loa (eye worm) PAN domain-containing protein 0.0017 0.0075 0.0135
Brugia malayi PAN domain containing protein 0.0017 0.0075 0.0135
Loa Loa (eye worm) PAN domain-containing protein 0.0017 0.0075 0.0135
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0135 0.0135
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0316 0.7287 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.6909 1
Trypanosoma brucei hypothetical protein, conserved 0.0025 0.0257 0.017
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.008 0.1583 0.2137
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0386 0.0386
Schistosoma mansoni survival motor neuron protein 0.005 0.0857 0.0857
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0543 0.0602
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0773 0.0773
Trypanosoma brucei DNA damage repair protein, putative 0.0025 0.0257 0.017
Onchocerca volvulus 0.0017 0.0075 0.0132
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1583 0.2024
Onchocerca volvulus 0.0017 0.0075 0.0132
Leishmania major DNA polymerase eta, putative 0.0133 0.2858 0.3807
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.043 0.043
Echinococcus granulosus geminin 0.0361 0.8359 0.8359
Trypanosoma brucei DNA polymerase kappa, putative 0.0025 0.0257 0.017
Loa Loa (eye worm) hypothetical protein 0.0032 0.043 0.0778
Echinococcus multilocularis tissue type plasminogen activator 0.0048 0.0814 0.0814
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.1228 0.1228
Mycobacterium tuberculosis Conserved hypothetical protein 0.0167 0.3677 1
Trypanosoma cruzi transcription factor btf3, putative 0.0037 0.0543 0.057
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0064 0.0064
Mycobacterium ulcerans hypothetical protein 0.0025 0.0257 0.0699
Echinococcus granulosus cpg binding protein 0.0032 0.0428 0.0428
Loa Loa (eye worm) hypothetical protein 0.0017 0.0075 0.0135
Plasmodium falciparum basic transcription factor 3b, putative 0.0037 0.0543 0.6008
Loa Loa (eye worm) hypothetical protein 0.0017 0.0075 0.0135
Schistosoma mansoni hypothetical protein 0.0017 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0017 0.0075 0.0135
Loa Loa (eye worm) hypothetical protein 0.0017 0.0075 0.0135
Trypanosoma cruzi transcription factor btf3, putative 0.0037 0.0543 0.057
Schistosoma mansoni hypothetical protein 0.0361 0.8359 0.8359
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0064 0.0116
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0025 0.0257 0.125
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0064 0.0064
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0615 0.0615
Loa Loa (eye worm) hypothetical protein 0.0048 0.0814 0.1474
Trypanosoma cruzi DNA polymerase eta, putative 0.0133 0.2858 0.3807
Trypanosoma brucei DNA polymerase kappa, putative 0.0025 0.0257 0.017
Trypanosoma brucei DNA polymerase eta, putative 0.0133 0.2858 0.3807
Entamoeba histolytica hypothetical protein 0.004 0.0615 0.0708
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1583 0.2024
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.015 0.327 0.4383
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.6909 1
Brugia malayi PAN domain containing protein 0.0017 0.0075 0.0135
Schistosoma mansoni hypothetical protein 0.0017 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.012 0.2564 0.4641
Schistosoma mansoni cpg binding protein 0.0032 0.0428 0.0428
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.043 0.043
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1583 0.2024
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0937 0.1696
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.008 0.1583 0.2865
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0135 0.0245
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0219 0.4931 0.8925
Loa Loa (eye worm) hypothetical protein 0.0017 0.0075 0.0135
Trypanosoma brucei DNA polymerase IV, putative 0.008 0.1583 0.2024
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0316 0.7287 1
Brugia malayi CXXC zinc finger family protein 0.003 0.0386 0.0699
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.008 0.1583 0.1583
Trichomonas vaginalis set domain proteins, putative 0.0249 0.5658 0.8152
Mycobacterium ulcerans hypothetical protein 0.0167 0.3677 1
Echinococcus multilocularis cpg binding protein 0.0032 0.0428 0.0428
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.008 0.1583 0.1583
Trypanosoma cruzi DNA polymerase kappa, putative 0.008 0.1583 0.2024
Entamoeba histolytica transcription factor BTF3, putative 0.0037 0.0543 0.0602
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0316 0.7287 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0386 0.0699
Loa Loa (eye worm) hypothetical protein 0.0017 0.0075 0.0135
Echinococcus granulosus dna polymerase eta 0.0133 0.2858 0.2858
Schistosoma mansoni hypothetical protein 0.0036 0.0533 0.0533
Trypanosoma brucei unspecified product 0.0055 0.0986 0.119
Brugia malayi ImpB/MucB/SamB family protein 0.008 0.1583 0.2865
Onchocerca volvulus 0.0017 0.0075 0.0132
Schistosoma mansoni cpg binding protein 0.003 0.0386 0.0386
Brugia malayi PAN domain containing protein 0.0017 0.0075 0.0135
Trypanosoma brucei DNA polymerase kappa, putative 0.0055 0.0986 0.119
Giardia lamblia DINP protein human, muc B family 0.008 0.1583 0.2137
Trypanosoma brucei DNA polymerase kappa, putative 0.0055 0.0986 0.119
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.043 0.2437
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0773 0.0773
Brugia malayi PAN domain containing protein 0.0017 0.0075 0.0135
Trichomonas vaginalis DNA polymerase eta, putative 0.008 0.1583 0.2137
Brugia malayi PAN domain containing protein 0.0017 0.0075 0.0135
Plasmodium vivax basic transcription factor 3b, putative 0.0037 0.0543 0.6008
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1583 0.2024
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.5525 0.5525
Trypanosoma brucei DNA polymerase IV, putative 0.008 0.1583 0.2024
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.6909 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0615 0.0615
Brugia malayi Trypsin family protein 0.012 0.2564 0.4641
Schistosoma mansoni hypothetical protein 0.0048 0.0814 0.0814
Loa Loa (eye worm) PAN domain-containing protein 0.0017 0.0075 0.0135
Schistosoma mansoni ap endonuclease 0.002 0.0135 0.0135
Echinococcus granulosus GPCR family 2 0.0017 0.0064 0.0064
Onchocerca volvulus 0.0017 0.0075 0.0132
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0733 0.0835
Loa Loa (eye worm) hypothetical protein 0.012 0.2564 0.4641
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0064 0.0064
Onchocerca volvulus 0.0017 0.0075 0.0132
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0048 0.0814 1
Echinococcus multilocularis dnaJ subfamily B 0.0429 1 1
Schistosoma mansoni DNA polymerase IV / kappa 0.0025 0.0257 0.0257
Brugia malayi polk-prov protein 0.0025 0.0257 0.0465
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0773 0.0773
Brugia malayi hypothetical protein 0.004 0.0615 0.1113
Loa Loa (eye worm) PAN domain-containing protein 0.0017 0.0075 0.0135
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0301 0.6909 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0147 0.3201 0.8657
Onchocerca volvulus 0.0017 0.0075 0.0132
Trypanosoma cruzi DNA damage repair protein, putative 0.0025 0.0257 0.017
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1583 0.2024
Loa Loa (eye worm) ICD-1 protein 0.0037 0.0543 0.0983
Onchocerca volvulus 0.003 0.0386 0.0683
Trypanosoma brucei transcription factor BTF3, putative 0.0037 0.0543 0.057
Loa Loa (eye worm) hypothetical protein 0.0133 0.2858 0.5172
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0937 0.1696
Giardia lamblia DNA damage repair protein 0.0025 0.0257 0.018
Brugia malayi Pre-SET motif family protein 0.0219 0.4931 0.8925
Onchocerca volvulus 0.0017 0.0075 0.0132
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.043 0.043
Onchocerca volvulus 0.0106 0.2225 0.3932
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0135 0.0245
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0301 0.6909 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0054 0.0967 0.1163
Schistosoma mansoni cpg binding protein 0.0032 0.0428 0.0428
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0064 0.0116
Schistosoma mansoni transcription factor btf3 0.0037 0.0543 0.0543
Plasmodium vivax DNA repair protein REV1, putative 0.0025 0.0257 0.1794
Trypanosoma brucei unspecified product 0.008 0.1583 0.2024
Loa Loa (eye worm) PAN domain-containing protein 0.0017 0.0075 0.0135
Entamoeba histolytica hypothetical protein 0.004 0.0615 0.0708
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.008 0.1583 0.4087
Trypanosoma cruzi DNA polymerase kappa, putative 0.008 0.1583 0.2024
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1583 0.2024
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0773 0.1398
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.6909 1
Plasmodium vivax SET domain protein, putative 0.0032 0.043 0.4341
Trypanosoma cruzi DNA polymerase kappa, putative 0.008 0.1583 0.2024
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0025 0.0257 0.125
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0064 0.0064
Entamoeba histolytica deoxycytidyl transferase, putative 0.008 0.1583 0.2137
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0078 0.1532 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.015 0.327 0.4383
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.2675 0.4841
Echinococcus granulosus dna polymerase kappa 0.008 0.1583 0.1583
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 0.2564 0.2564
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.6909 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0048 0.0814 0.1474
Plasmodium falciparum cysteine repeat modular protein 1 0.0048 0.0814 1
Onchocerca volvulus 0.0017 0.0075 0.0132
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0064 0.0116
Brugia malayi PAN domain containing protein 0.0017 0.0075 0.0135
Onchocerca volvulus 0.0017 0.0075 0.0132
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.043 0.043
Onchocerca volvulus 0.0017 0.0075 0.0132
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0533 0.0965
Mycobacterium tuberculosis Conserved hypothetical protein 0.008 0.1583 0.4087
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0733 0.0835
Trypanosoma brucei DNA polymerase IV, putative 0.008 0.1583 0.2024
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.015 0.327 0.4383

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.018 uM Compound was evaluated in vitro for its ability to inhibit the activity of human alpha Thrombin ChEMBL. No reference
IC50 (binding) = 0.1 uM Compound was evaluated in vitro for its ability to inhibit the activity of Trypsin ChEMBL. No reference
IC50 (binding) = 1.04 uM Compound was evaluated in vitro for its ability to inhibit the activity of Plasmin 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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