Detailed information for compound 1197973

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 673.223 | Formula: C32H41ClN6O6S
  • H donors: 3 H acceptors: 5 LogP: 3.29 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)CN(C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)CC(=O)NC[C@@H]1CCCN(C1)C(=N)N)Cc1ccccc1.Cl
  • InChi: 1S/C32H40N6O6S.ClH/c1-2-44-30(40)22-38(20-23-9-4-3-5-10-23)31(41)28(18-29(39)35-19-24-11-8-16-37(21-24)32(33)34)36-45(42,43)27-15-14-25-12-6-7-13-26(25)17-27;/h3-7,9-10,12-15,17,24,28,36H,2,8,11,16,18-22H2,1H3,(H3,33,34)(H,35,39);1H/t24-,28-;/m0./s1
  • InChiKey: JTWLZCTZFMVEGR-JOFLZTHPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Trypsin I Starlite/ChEMBL References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Trypsin family 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
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative 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
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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster CG17239 gene product from transcript CG17239-RB Trypsin I   246 aa 223 aa 34.5 %
Drosophila melanogaster CG31220 gene product from transcript CG31220-RB Trypsin I   246 aa 227 aa 29.5 %
Drosophila melanogaster CG11313 gene product from transcript CG11313-RC Trypsin I   246 aa 223 aa 31.8 %
Drosophila melanogaster Jonah 65Aii Trypsin I   246 aa 265 aa 34.3 %
Drosophila melanogaster CG31267 gene product from transcript CG31267-RA Trypsin I   246 aa 234 aa 32.5 %
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) Trypsin I   246 aa 287 aa 27.9 %
Drosophila melanogaster CG33465 gene product from transcript CG33465-RC Trypsin I   246 aa 235 aa 25.1 %
Drosophila melanogaster CG10405 gene product from transcript CG10405-RB Trypsin I   246 aa 251 aa 33.9 %
Drosophila melanogaster CG13744 gene product from transcript CG13744-RA Trypsin I   246 aa 249 aa 31.3 %
Drosophila melanogaster CG5909 gene product from transcript CG5909-RA Trypsin I   246 aa 261 aa 28.0 %
Drosophila melanogaster Jonah 66Ci Trypsin I   246 aa 272 aa 30.5 %
Drosophila melanogaster CG18420 gene product from transcript CG18420-RA Trypsin I   246 aa 243 aa 28.8 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin I   246 aa 241 aa 27.0 %
Schistosoma japonicum ko:K09637 transmembrane protease, serine 6, putative Trypsin I   246 aa 242 aa 30.6 %
Drosophila melanogaster CG30288 gene product from transcript CG30288-RC Trypsin I   246 aa 250 aa 29.6 %
Echinococcus multilocularis glycoprotein Antigen 5 Trypsin I   246 aa 299 aa 21.7 %
Onchocerca volvulus Trypsin I   246 aa 266 aa 22.2 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Trypsin I   246 aa 304 aa 24.0 %
Schistosoma japonicum Transmembrane protease, serine 9, putative Trypsin I   246 aa 250 aa 23.6 %
Drosophila melanogaster CG32277 gene product from transcript CG32277-RA Trypsin I   246 aa 267 aa 29.2 %
Schistosoma mansoni aminopeptidase PILS (M01 family) Trypsin I   246 aa 301 aa 23.9 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin I   246 aa 241 aa 27.0 %
Drosophila melanogaster CG3505 gene product from transcript CG3505-RA Trypsin I   246 aa 235 aa 29.8 %
Schistosoma japonicum Cercarial protease precursor (EC 3.4.21.-) (Cercarial elastase), putative Trypsin I   246 aa 207 aa 24.6 %
Drosophila melanogaster CG30287 gene product from transcript CG30287-RA Trypsin I   246 aa 259 aa 26.6 %
Echinococcus multilocularis transmembrane protease serine 3 Trypsin I   246 aa 233 aa 33.9 %
Echinococcus granulosus enteropeptidase Trypsin I   246 aa 230 aa 27.0 %
Drosophila melanogaster CG30083 gene product from transcript CG30083-RB Trypsin I   246 aa 209 aa 31.1 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Trypsin I   246 aa 262 aa 34.0 %
Drosophila melanogaster CG9673 gene product from transcript CG9673-RB Trypsin I   246 aa 260 aa 27.7 %
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Trypsin I   246 aa 305 aa 23.9 %
Echinococcus granulosus glycoprotein Antigen 5 Trypsin I   246 aa 299 aa 23.4 %
Drosophila melanogaster Jonah 99Ci Trypsin I   246 aa 237 aa 32.9 %
Schistosoma japonicum Enteropeptidase, putative Trypsin I   246 aa 264 aa 24.6 %
Loa Loa (eye worm) hypothetical protein Trypsin I   246 aa 217 aa 24.0 %
Drosophila melanogaster CG14990 gene product from transcript CG14990-RA Trypsin I   246 aa 238 aa 28.6 %
Drosophila melanogaster CG30323 gene product from transcript CG30323-RB Trypsin I   246 aa 208 aa 23.1 %
Drosophila melanogaster CG4914 gene product from transcript CG4914-RA Trypsin I   246 aa 246 aa 38.2 %
Drosophila melanogaster CG33458 gene product from transcript CG33458-RA Trypsin I   246 aa 248 aa 28.2 %
Drosophila melanogaster Jonah 65Aiii Trypsin I   246 aa 235 aa 34.9 %
Drosophila melanogaster CG18180 gene product from transcript CG18180-RA Trypsin I   246 aa 233 aa 30.0 %
Echinococcus multilocularis Mastin Trypsin I   246 aa 306 aa 23.2 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin I   246 aa 234 aa 26.9 %
Brugia malayi Trypsin family protein Trypsin I   246 aa 270 aa 23.3 %
Drosophila melanogaster CG4815 gene product from transcript CG4815-RA Trypsin I   246 aa 205 aa 27.8 %
Echinococcus granulosus transmembrane protease serine 3 Trypsin I   246 aa 233 aa 33.5 %
Drosophila melanogaster CG3916 gene product from transcript CG3916-RA Trypsin I   246 aa 269 aa 31.6 %
Onchocerca volvulus Trypsin I   246 aa 247 aa 21.1 %
Drosophila melanogaster CG9733 gene product from transcript CG9733-RB Trypsin I   246 aa 262 aa 30.1 %
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family Trypsin I   246 aa 287 aa 27.5 %
Echinococcus granulosus Mastin Trypsin I   246 aa 306 aa 23.2 %
Mycobacterium tuberculosis Membrane-associated serine protease Trypsin I   246 aa 203 aa 20.7 %
Echinococcus multilocularis enteropeptidase Trypsin I   246 aa 230 aa 27.0 %
Drosophila melanogaster CG34436 gene product from transcript CG34436-RA Trypsin I   246 aa 208 aa 24.0 %
Neospora caninum glycine cleavage T-protein domain containing protein, putative Trypsin I   246 aa 203 aa 21.7 %
Onchocerca volvulus Trypsin I   246 aa 210 aa 21.0 %
Drosophila melanogaster Spatzle-Processing Enzyme Trypsin I   246 aa 272 aa 31.6 %
Drosophila melanogaster CG31326 gene product from transcript CG31326-RA Trypsin I   246 aa 249 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Tubulin beta 2C chain 0.0043 0.0341 0.0281
Schistosoma mansoni tubulin subunit alpha 0.0044 0.0358 0.1464
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0032 0.0203 0.1561
Schistosoma mansoni hypothetical protein 0.0049 0.042 0.177
Echinococcus multilocularis GPCR, family 2 0.0049 0.042 0.0361
Echinococcus multilocularis peroxisome assembly protein 26 0.0044 0.0358 0.0298
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0093 0.0982 1
Echinococcus granulosus alpha tubulin 0.0044 0.0358 0.0534
Echinococcus multilocularis neuropeptide receptor A26 0.0455 0.5612 0.5585
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0156 0.1783 0.3651
Echinococcus multilocularis tubulin alpha 1C chain 0.0044 0.0358 0.0298
Treponema pallidum ATP-binding protein (ylxH-1) 0.0453 0.5587 1
Brugia malayi MH1 domain containing protein 0.0025 0.0114 0.011
Plasmodium vivax tubulin alpha chain, putative 0.0044 0.0358 0.3217
Brugia malayi Tubulin alpha-2 chain 0.0044 0.0358 0.0618
Trichomonas vaginalis tubulin alpha chain, putative 0.0028 0.0151 0.03
Echinococcus multilocularis Smad4 0.0025 0.0114 0.0053
Giardia lamblia Beta tubulin 0.0043 0.0341 0.2263
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.101 0.0954
Trypanosoma brucei epsilon tubulin 0.0028 0.0151 0.0337
Loa Loa (eye worm) tubulin alpha-2 chain 0.0044 0.0358 0.0713
Trypanosoma brucei tubulin gamma chain 0.0028 0.0151 0.0337
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0101 0.1088 1
Schistosoma mansoni smad 0.0025 0.0114 0.0261
Trichomonas vaginalis tubulin beta chain, putative 0.0044 0.0358 0.2444
Echinococcus multilocularis hypothetical protein 0.0044 0.0358 0.0298
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0114 0.0211
Loa Loa (eye worm) beta-tubulin 0.0043 0.0341 0.0677
Schistosoma mansoni tubulin subunit epsilon 0.0028 0.0151 0.0442
Brugia malayi p25-alpha family protein 0.0396 0.4863 1
Onchocerca volvulus TPPP family protein homolog 0.0396 0.4863 1
Schistosoma mansoni smad1 5 8 and 0.0025 0.0114 0.0261
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0026 0.0122 0.059
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0088 0.0779
Leishmania major gamma-tubulin 0.0028 0.0151 0.0973
Schistosoma mansoni tubulin subunit beta 0.0043 0.0341 0.1378
Onchocerca volvulus 0.005 0.0431 0.0769
Loa Loa (eye worm) p25-alpha family protein 0.0396 0.4863 1
Brugia malayi hypothetical protein 0.0151 0.1721 0.3457
Loa Loa (eye worm) alpha-tubulin 0.0044 0.0358 0.0713
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0028 0.0151 0.0872
Plasmodium vivax flap endonuclease 1, putative 0.0026 0.0122 0.1022
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.1147 0.8833
Trypanosoma brucei alpha tubulin 0.0044 0.0358 0.2746
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0032 0.0201 0.0817
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0088 0.0054
Loa Loa (eye worm) hypothetical protein 0.0117 0.1284 0.2623
Echinococcus multilocularis tubulin subunit TubB 0.0044 0.0358 0.0298
Echinococcus multilocularis tubulin subunit beta 0.0043 0.0341 0.0281
Leishmania major alpha tubulin 0.0044 0.0358 0.3224
Brugia malayi Latrophilin receptor protein 2 0.0049 0.042 0.0747
Echinococcus multilocularis tubulin alpha 0.0028 0.0151 0.009
Onchocerca volvulus 0.0117 0.1284 0.2547
Loa Loa (eye worm) transcription factor SMAD2 0.0373 0.4564 0.9384
Schistosoma mansoni flap endonuclease-1 0.0024 0.009 0.0141
Trypanosoma brucei trypanothione reductase 0.0046 0.0385 0.3053
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0385 0.0325
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0114 0.0095
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0106 0.1147 0.8749
Loa Loa (eye worm) BEN-1 protein 0.0043 0.0341 0.0677
Mycobacterium ulcerans hypothetical protein 0.0023 0.0088 0.0779
Schistosoma mansoni smad1 5 8 and 0.0025 0.0114 0.0261
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0385 0.296
Echinococcus multilocularis tubulin gamma 1 chain 0.0028 0.0151 0.009
Echinococcus multilocularis beta tubulin 0.0043 0.0341 0.0281
Brugia malayi Calcitonin receptor-like protein seb-1 0.0156 0.1783 0.3586
Plasmodium vivax tubulin gamma chain, putative 0.0028 0.0151 0.1292
Trypanosoma brucei beta tubulin 0.0043 0.0341 0.2542
Onchocerca volvulus 0.0106 0.1151 0.227
Trypanosoma brucei alpha tubulin 0.0044 0.0358 0.2746
Echinococcus multilocularis survival motor neuron protein 1 0.0246 0.2936 0.2892
Echinococcus granulosus tubulin subunit beta 0.0043 0.0341 0.0503
Leishmania major trypanothione reductase 0.0046 0.0385 0.351
Echinococcus multilocularis Tubulin beta 2C chain 0.0043 0.0341 0.0281
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0088 0.0779
Plasmodium falciparum alpha tubulin 1 0.0044 0.0358 0.3217
Loa Loa (eye worm) flap endonuclease-1 0.0026 0.0122 0.0227
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0088 0.0675
Entamoeba histolytica tubulin alpha-1 chain 0.0044 0.0358 1
Giardia lamblia Beta tubulin 0.0043 0.0341 0.2263
Toxoplasma gondii alpha-tubulin I, putative 0.0044 0.0358 0.289
Leishmania major alpha tubulin 0.0044 0.0358 0.3224
Schistosoma mansoni hypothetical protein 0.0179 0.2087 1
Brugia malayi MH2 domain containing protein 0.0025 0.0114 0.011
Brugia malayi beta-tubulin, identical 0.0043 0.0341 0.0581
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0088 0.0779
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0088 0.0675
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0088 0.0283
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Leishmania major alpha tubulin 0.0044 0.0358 0.3224
Loa Loa (eye worm) tubulin alpha chain 0.0044 0.0358 0.0713
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0156
Plasmodium falciparum glutathione reductase 0.0046 0.0385 0.3462
Loa Loa (eye worm) tubulin gamma chain 0.0028 0.0151 0.0286
Echinococcus granulosus Tubulin beta 2C chain 0.0043 0.0341 0.0503
Trypanosoma brucei epsilon tubulin 0.0028 0.0151 0.0337
Toxoplasma gondii alpha tubulin TUBA1 0.0044 0.0358 0.289
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0093 0.0982 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0043 0.0341 0.2263
Trichomonas vaginalis tubulin beta chain, putative 0.0044 0.0358 0.2444
Giardia lamblia Alpha-tubulin 0.0044 0.0358 0.2444
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0117 0.1284 0.6038
Echinococcus multilocularis tubulin alpha 1C chain 0.0044 0.0358 0.0298
Brugia malayi alpha-tubulin 0.0044 0.0358 0.0618
Echinococcus granulosus beta tubulin 0.0043 0.0341 0.0503
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.101 0.4683
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0431 0.0769
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.101 0.4683
Echinococcus granulosus Tubulin beta 2C chain 0.0043 0.0341 0.0503
Trypanosoma brucei beta tubulin 0.0028 0.0151 0.0337
Leishmania major alpha tubulin 0.0044 0.0358 0.3224
Echinococcus granulosus tubulin alpha 1C chain 0.0044 0.0358 0.0534
Toxoplasma gondii thioredoxin reductase 0.0046 0.0385 0.3147
Echinococcus multilocularis tubulin alpha 3 chain 0.0044 0.0358 0.0298
Echinococcus granulosus tubulin alpha chain 0.0044 0.0358 0.0534
Brugia malayi hypothetical protein 0.0246 0.2936 0.5986
Trypanosoma cruzi tubulin gamma chain 0.0028 0.0151 0.0973
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.101 0.4683
Schistosoma mansoni tubulin subunit beta 0.0043 0.0341 0.1378
Echinococcus granulosus tubulin alpha 0.0028 0.0151 0.0161
Echinococcus multilocularis tubulin alpha chain 0.0044 0.0358 0.0298
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Echinococcus granulosus Tubulin alpha 1 chain 0.0044 0.0358 0.0534
Echinococcus multilocularis flap endonuclease 1 0.0026 0.0122 0.0061
Leishmania major epsilon tubulin, putative 0.0028 0.0151 0.0973
Trypanosoma brucei beta tubulin 0.0043 0.0341 0.2542
Loa Loa (eye worm) tubulin beta chain 0.0043 0.0341 0.0677
Echinococcus granulosus tubulin subunit TubB 0.0044 0.0358 0.0534
Echinococcus multilocularis tubulin epsilon chain 0.0028 0.0151 0.009
Trypanosoma brucei beta tubulin 0.0043 0.0341 0.2542
Brugia malayi Smad1 0.0025 0.0114 0.011
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.1147 0.8833
Echinococcus granulosus tubulin epsilon chain 0.0028 0.0151 0.0161
Trichomonas vaginalis tubulin alpha chain, putative 0.0043 0.0341 0.2263
Loa Loa (eye worm) hypothetical protein 0.0117 0.1284 0.2623
Echinococcus granulosus survival motor neuron protein 1 0.0246 0.2936 0.5178
Trypanosoma cruzi alpha tubulin, putative 0.0044 0.0358 0.3224
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0093 0.0982 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0043 0.0341 0.0503
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.1147 0.8833
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0093 0.0982 0.4542
Trypanosoma cruzi epsilon tubulin, putative 0.0028 0.0151 0.0973
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.042 0.0646
Echinococcus multilocularis Tubulin beta 2C chain 0.0043 0.0341 0.0281
Leishmania major alpha tubulin 0.0044 0.0358 0.3224
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0093 0.0982 1
Brugia malayi Tubulin beta-1 chain 0.0043 0.0341 0.0581
Echinococcus multilocularis beta tubulin 0.0043 0.0341 0.0281
Plasmodium falciparum tubulin epsilon chain, putative 0.0028 0.0151 0.1292
Trichomonas vaginalis tubulin epsilon chain, putative 0.0043 0.0341 0.2263
Brugia malayi Tubulin alpha-2 chain 0.0044 0.0358 0.0618
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.101 0.1975
Giardia lamblia Beta tubulin 0.0043 0.0341 0.2263
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0088 0.0779
Plasmodium falciparum alpha tubulin 2 0.0044 0.0358 0.3217
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Echinococcus multilocularis neuropeptide s receptor 0.0455 0.5612 0.5585
Leishmania major alpha tubulin 0.0044 0.0358 0.3224
Schistosoma mansoni tubulin subunit alpha 0.0044 0.0358 0.1464
Echinococcus multilocularis Tubulin alpha 1 chain 0.0044 0.0358 0.0298
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.1147 0.8833
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Plasmodium falciparum tubulin gamma chain 0.0028 0.0151 0.1292
Echinococcus granulosus GPCR family 2 0.0049 0.042 0.0646
Echinococcus granulosus tubulin beta 1 chain 0.0043 0.0341 0.0503
Schistosoma mansoni alpha tubulin 0.0044 0.0358 0.1464
Brugia malayi MH1 domain containing protein 0.0025 0.0114 0.011
Plasmodium vivax tubulin beta chain, putative 0.0043 0.0341 0.3054
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0093 0.0982 0.0926
Echinococcus multilocularis tubulin alpha chain 0.0044 0.0358 0.0298
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0101 0.1088 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0028 0.0151 0.03
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.0779
Echinococcus granulosus beta tubulin 0.0043 0.0341 0.0503
Echinococcus granulosus tubulin alpha chain 0.0044 0.0358 0.0534
Echinococcus multilocularis Tubulin alpha 1 chain 0.0044 0.0358 0.0298
Loa Loa (eye worm) hypothetical protein 0.0156 0.1783 0.3651
Echinococcus granulosus tubulin alpha 1C chain 0.0044 0.0358 0.0534
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0093 0.0982 1
Echinococcus granulosus Tubulin beta 2C chain 0.0043 0.0341 0.0503
Entamoeba histolytica tubulin gamma chain 0.0028 0.0151 0.2345
Echinococcus granulosus tubulin gamma 1 chain 0.0028 0.0151 0.0161
Schistosoma mansoni hypothetical protein 0.005 0.0431 0.1824
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.042 0.0747
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0101 0.1088 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.042 0.0361
Schistosoma mansoni alpha tubulin 0.0044 0.0358 0.1464
Trypanosoma brucei alpha tubulin 0.0044 0.0358 0.2746
Schistosoma mansoni tubulin subunit beta 0.0043 0.0341 0.1378
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0028 0.0153 0.0323
Echinococcus multilocularis tubulin alpha chain 0.0044 0.0358 0.0298
Schistosoma mansoni hypothetical protein 0.0049 0.042 0.177
Brugia malayi Tubulin gamma chain 0.0028 0.0151 0.0186
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0088 0.0283
Trypanosoma brucei epsilon tubulin 0.0028 0.0151 0.0337
Plasmodium falciparum thioredoxin reductase 0.0046 0.0385 0.3462
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0101 0.1088 1
Plasmodium falciparum flap endonuclease 1 0.0026 0.0122 0.1022
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0031 0.0184 0.1333
Loa Loa (eye worm) Smad1 0.0025 0.0114 0.0211
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0088 0.0054
Echinococcus granulosus tubulin alpha chain 0.0044 0.0358 0.0534
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0012 0.0094
Loa Loa (eye worm) alpha-tubulin 0.0044 0.0358 0.0713
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0093 0.0982 0.1998
Schistosoma mansoni hypothetical protein 0.0049 0.042 0.177
Schistosoma mansoni Smad4 0.0025 0.0114 0.0261
Echinococcus granulosus flap endonuclease 1 0.0026 0.0122 0.0109
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Entamoeba histolytica tubulin alpha chain, putative 0.0044 0.0358 1
Echinococcus granulosus peroxisome assembly protein 26 0.0044 0.0358 0.0534
Echinococcus multilocularis tubulin alpha 3 chain 0.0044 0.0358 0.0298
Brugia malayi Flap endonuclease-1 0.0026 0.0122 0.0126
Brugia malayi tubulin alpha chain - mouse 0.0044 0.0358 0.0618
Echinococcus multilocularis tubulin alpha chain 0.0044 0.0358 0.0298
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0156 0.1783 0.3586
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.0779
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.1299 1
Leishmania major alpha tubulin 0.0044 0.0358 0.3224
Trypanosoma cruzi beta tubulin, putative 0.0043 0.0341 0.3033
Onchocerca volvulus 0.0151 0.1721 0.3457
Schistosoma mansoni tubulin subunit beta 0.0043 0.0341 0.1378
Plasmodium vivax tubulin alpha chain, putative 0.0044 0.0358 0.3217
Echinococcus multilocularis Tubulin beta 2C chain 0.0043 0.0341 0.0281
Brugia malayi glutathione reductase 0.0046 0.0385 0.0673
Schistosoma mansoni smad1 5 8 and 0.0025 0.0114 0.0261
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.0779
Loa Loa (eye worm) hypothetical protein 0.0151 0.1721 0.3524
Trichomonas vaginalis tubulin beta chain, putative 0.0044 0.0358 0.2444
Leishmania major alpha tubulin 0.0044 0.0358 0.3224
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0088 0.0283
Trypanosoma cruzi epsilon tubulin, putative 0.0028 0.0151 0.0973
Brugia malayi glucose-6-phosphate dehydrogenase 0.0093 0.0982 0.1916
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0021 0.0062 0.0459
Schistosoma mansoni hypothetical protein 0.0106 0.1152 0.5385
Echinococcus multilocularis Tubulin alpha 1 chain 0.0044 0.0358 0.0298
Trypanosoma brucei alpha tubulin 0.0044 0.0358 0.2746
Loa Loa (eye worm) tubulin alpha chain 0.0044 0.0358 0.0713
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0114 0.0053
Schistosoma mansoni hypothetical protein 0.0049 0.042 0.177
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.1299 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0385 0.351
Loa Loa (eye worm) hypothetical protein 0.0246 0.2936 0.6027
Schistosoma mansoni alpha tubulin 0.0044 0.0358 0.1464
Echinococcus granulosus tubulin alpha 3 chain 0.0044 0.0358 0.0534
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.101 0.0954
Loa Loa (eye worm) tubulin alpha-3 chain 0.0028 0.0153 0.0291
Echinococcus granulosus smad 0.0025 0.0114 0.0095
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.042 0.0361
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0061 0.0568 0.4934
Loa Loa (eye worm) MH2 domain-containing protein 0.0373 0.4564 0.9384
Brugia malayi Tubulin alpha chain 0.0044 0.0358 0.0618
Leishmania major alpha tubulin 0.0044 0.0358 0.3224
Loa Loa (eye worm) hypothetical protein 0.0032 0.0201 0.0389
Loa Loa (eye worm) tubulin beta-1 chain 0.0043 0.0341 0.0677
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Trichomonas vaginalis tubulin beta chain, putative 0.0044 0.0358 0.2444
Echinococcus granulosus neuropeptide receptor A26 0.0455 0.5612 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.0114 0.0095
Echinococcus multilocularis Tubulin beta 2C chain 0.0043 0.0341 0.0281
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.003 0.0173 0.1209
Echinococcus multilocularis tubulin beta 1 chain 0.0043 0.0341 0.0281
Trichomonas vaginalis tubulin epsilon chain, putative 0.0044 0.0358 0.2444
Loa Loa (eye worm) hypothetical protein 0.0021 0.0062 0.0102
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Echinococcus granulosus tubulin alpha 3 chain 0.0044 0.0358 0.0534
Echinococcus granulosus Tubulin beta 2C chain 0.0043 0.0341 0.0503
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.101 0.1709
Trichomonas vaginalis tubulin epsilon chain, putative 0.0043 0.0341 0.2263
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0385 0.0768
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0032 0.0201 0.0389
Loa Loa (eye worm) tubulin alpha 2 0.0032 0.0201 0.0389
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0093 0.0982 0.1657
Loa Loa (eye worm) hypothetical protein 0.0044 0.0358 0.0713
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Echinococcus granulosus geminin 0.0179 0.2087 0.3649
Echinococcus granulosus tubulin alpha chain 0.0044 0.0358 0.0534
Schistosoma mansoni hypothetical protein 0.0179 0.2087 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0043 0.0341 0.0677
Trichomonas vaginalis tubulin, putative 0.0043 0.0341 0.2263
Toxoplasma gondii beta-1 tubulin, putative 0.0043 0.0341 0.2719
Onchocerca volvulus 0.0023 0.0088 0.0054
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0026 0.0122 0.0658
Giardia lamblia Alpha-tubulin 0.0044 0.0358 0.2444
Loa Loa (eye worm) glutathione reductase 0.0046 0.0385 0.0768
Echinococcus multilocularis geminin 0.0179 0.2087 0.2038
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0114 0.0211
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0156
Trypanosoma brucei beta tubulin 0.0043 0.0341 0.2542
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Schistosoma mansoni tubulin subunit alpha 0.0044 0.0358 0.1464
Trichomonas vaginalis tubulin gamma chain, putative 0.0028 0.0151 0.03
Toxoplasma gondii beta tubulin 0.0043 0.0341 0.2719
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.1147 0.8833
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0156
Trichomonas vaginalis tubulin beta chain, putative 0.0043 0.0341 0.2263
Echinococcus granulosus Tubulin alpha 1 chain 0.0044 0.0358 0.0534
Plasmodium vivax tubulin epsilon chain, putative 0.0028 0.0151 0.1292
Schistosoma mansoni tubulin subunit beta 0.0043 0.0341 0.1378
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.101 0.2057
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.042 0.0646
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0043 0.0341 0.0281
Brugia malayi tubulin alpha-2 chain 0.0044 0.0358 0.0618
Schistosoma mansoni tubulin subunit gamma 0.0028 0.0151 0.0442
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.1299 1
Echinococcus granulosus Tubulin beta 2C chain 0.0043 0.0341 0.0503
Echinococcus granulosus Smad4 0.0025 0.0114 0.0095
Echinococcus granulosus neuropeptide s receptor 0.0455 0.5612 1
Entamoeba histolytica tubulin family protein 0.0043 0.0341 0.9352
Brugia malayi Trypsin family protein 0.0117 0.1284 0.2547
Giardia lamblia Gamma tubulin 0.0028 0.0151 0.03
Loa Loa (eye worm) tubulin alpha 2 0.0032 0.0201 0.0389
Loa Loa (eye worm) TK/ROR protein kinase 0.0021 0.0062 0.0102
Schistosoma mansoni survival motor neuron protein 0.005 0.0431 0.1824
Leishmania major alpha tubulin 0.0044 0.0358 0.3224
Entamoeba histolytica Flap nuclease, putative 0.0026 0.0122 0.1274
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0061 0.0568 0.5733
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0044 0.0358 0.2444
Toxoplasma gondii beta-tubulin, putative 0.0043 0.0341 0.2719
Brugia malayi MH2 domain containing protein 0.0373 0.4564 0.9378
Loa Loa (eye worm) BEN-1 protein 0.0043 0.0341 0.0677
Brugia malayi MH2 domain containing protein 0.0025 0.0114 0.011
Loa Loa (eye worm) hypothetical protein 0.0028 0.0153 0.0291
Plasmodium falciparum cysteine repeat modular protein 1 0.0021 0.0062 0.0459
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0101 0.1088 1
Trichomonas vaginalis tubulin beta chain, putative 0.0044 0.0358 0.2444
Brugia malayi latrophilin 2 splice variant baaae 0.0106 0.1152 0.2272
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.1299 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0088 0.0054
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0385 0.3462
Loa Loa (eye worm) hypothetical protein 0.0049 0.042 0.0841
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.042 0.0841
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0117 0.1284 0.6038
Entamoeba histolytica tubulin family protein 0.0043 0.0341 0.9352
Brugia malayi Thioredoxin reductase 0.0046 0.0385 0.0673
Leishmania major alpha tubulin 0.0044 0.0358 0.3224
Leishmania major alpha tubulin 0.0044 0.0358 0.3224
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0026 0.0122 0.0658
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0114 0.0261
Plasmodium vivax glutathione reductase, putative 0.0046 0.0385 0.3462
Loa Loa (eye worm) tubulin beta-2A chain 0.0043 0.0341 0.0677
Echinococcus granulosus Tubulin alpha 1 chain 0.0044 0.0358 0.0534
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0114 0.0053
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0101 0.1088 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.101 0.1709
Trichomonas vaginalis tubulin beta chain, putative 0.0044 0.0358 0.2444
Mycobacterium tuberculosis Probable reductase 0.0106 0.1147 0.8833
Trichomonas vaginalis tubulin epsilon chain, putative 0.0044 0.0358 0.2444
Echinococcus granulosus tubulin alpha chain 0.0044 0.0358 0.0534
Schistosoma mansoni tubulin subunit beta 0.0043 0.0341 0.1378
Echinococcus multilocularis tubulin alpha chain 0.0044 0.0358 0.0298
Loa Loa (eye worm) hypothetical protein 0.0106 0.1152 0.235
Echinococcus multilocularis smad 0.0025 0.0114 0.0053
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0385 0.0582
Leishmania major beta tubulin 0.0043 0.0341 0.3033
Plasmodium falciparum tubulin beta chain 0.0043 0.0341 0.3054
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0101 0.1088 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.07 uM In vitro binding affinity by measuring the inhibition of human thrombin ChEMBL. 7966150
Ki (binding) = 8.6 uM In vitro binding affinity by measuring the inhibition of bovine trypsin ChEMBL. 7966150

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.
 
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

1 literature reference was collected for this gene.

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