Detailed information for compound 23434

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 681.723 | Formula: C36H41F2N3O8
  • H donors: 4 H acceptors: 6 LogP: 6.5 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@H](C(=O)NC(C(=O)C(C(=O)N[C@@H](C(=O)O)C(C)C)(F)F)Cc1ccc(cc1)OCc1ccccc1)C(C)C)OCc1ccccc1
  • InChi: 1S/C36H41F2N3O8/c1-22(2)29(41-35(47)49-21-26-13-9-6-10-14-26)32(43)39-28(31(42)36(37,38)34(46)40-30(23(3)4)33(44)45)19-24-15-17-27(18-16-24)48-20-25-11-7-5-8-12-25/h5-18,22-23,28-30H,19-21H2,1-4H3,(H,39,43)(H,40,46)(H,41,47)(H,44,45)/t28?,29-,30+/m0/s1
  • InChiKey: KHGPGZYNUPPZOL-YHCMTOLSSA-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
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 protease Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) Get druggable targets OG5_131408 All targets in OG5_131408
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0035 0.0038 0.05
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0553 0.2856 0.5045
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0033 0.0136
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0192 0.0888 0.137
Brugia malayi Thioredoxin reductase 0.0057 0.0155 0.0647
Echinococcus multilocularis Small ubiquitin modifier 2 0.003 0.0009 0.001
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0038 0.0056
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0061 0.0178 0.2279
Treponema pallidum penicillin-binding protein (pbp-3) 0.1826 0.9777 0.9776
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0637 0.3309 0.6307
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0182 0.0839 0.1586
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0033 0.0041
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0038 0.0056
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0144 0.063 0.0603
Plasmodium vivax glutathione reductase, putative 0.0057 0.0155 0.2066
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.0201 0.0837
Loa Loa (eye worm) glutathione reductase 0.0057 0.0155 0.0647
Brugia malayi Phosphoglycerate kinase 0.0166 0.0749 0.3133
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0031 0.0016 0.0102
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0144 0.063 0.0889
Trypanosoma brucei phosphoglycerate kinase 0.0061 0.0178 0.2279
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0182 0.0839 0.1586
Mycobacterium ulcerans phosphoglycerate kinase 0.0166 0.0749 0.0693
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0087 0.0317 0.0304
Leishmania major phosphoglycerate kinase C, glycosomal 0.0166 0.0749 1
Echinococcus granulosus 6 phosphofructokinase 0.0131 0.0557 0.0694
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.0552 0.0742
Schistosoma mansoni hypothetical protein 0.0179 0.0819 0.1004
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.0154 0.0643
Mycobacterium ulcerans penicillin-binding protein PbpA 0.1041 0.5509 0.624
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0637 0.3309 0.6307
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0311 0.1538 0.1612
Echinococcus multilocularis microtubule associated protein 2 0.1503 0.8022 1
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.0155 0.1979
Trypanosoma brucei phosphoglycerate kinase 0.0166 0.0749 1
Plasmodium vivax flap endonuclease 1, putative 0.0031 0.0016 0.0209
Plasmodium falciparum thioredoxin reductase 0.0057 0.0155 0.2066
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0249 0.0305
Mycobacterium tuberculosis Probable lipase LipD 0.0087 0.0317 0.0304
Entamoeba histolytica Flap nuclease, putative 0.0031 0.0016 0.0023
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.0155 0.0193
Trichomonas vaginalis conserved hypothetical protein 0.0992 0.5241 1
Brugia malayi Flap endonuclease-1 0.0031 0.0016 0.0066
Toxoplasma gondii NAC domain-containing protein 0.0037 0.0047 0.0615
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0038 0.0056
Echinococcus granulosus phosphoglycerate kinase 1 0.0166 0.0749 0.0933
Trypanosoma brucei phosphoglycerate kinase 0.0166 0.0749 1
Plasmodium vivax SET domain protein, putative 0.0067 0.0211 0.2808
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.0201 0.0837
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0192 0.0888 0.1099
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1867 1 1
Leishmania major hypothetical protein, conserved 0.0087 0.0317 0.4164
Brugia malayi 6-phosphofructokinase 0.0131 0.0557 0.2329
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.0557 0.1661
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0031 0.0016 0.0102
Trichomonas vaginalis D-aminoacylase, putative 0.0087 0.0317 0.0589
Onchocerca volvulus 0.0182 0.0839 0.3057
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0131 0.0557 0.0752
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0867 0.4564 0.8235
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0557 0.1048
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0035 0.0038 0.05
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0182 0.0839 0.2533
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0182 0.0839 0.0797
Loa Loa (eye worm) hypothetical protein 0.0067 0.0211 0.088
Schistosoma mansoni hypothetical protein 0.0028 0.0001 0.0001
Treponema pallidum penicillin-binding protein (pbp-2) 0.0992 0.5241 0.5223
Onchocerca volvulus 0.0087 0.0317 0.1154
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0047 0.0073
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0311 0.1538 0.2351
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 0.0557 0.7406
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0166 0.0749 1
Echinococcus granulosus jumonji domain containing protein 0.004 0.0061 0.0076
Entamoeba histolytica phosphoglycerate kinase, putative 0.0166 0.0749 0.2243
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0431 0.2192 0.3805
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0087 0.0317 0.019
Plasmodium vivax hypothetical protein, conserved 0.0087 0.0317 0.4227
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0704 0.3676 0.6578
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0182 0.0839 0.1586
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.0178 0.2279
Leishmania major basic transcription factor 3a, putative 0.0037 0.0047 0.0513
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0067 0.0211 0.2808
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0061 0.0178 0.2279
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0051 0.0063
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.0152 0.1934
Onchocerca volvulus 0.0087 0.0317 0.1154
Toxoplasma gondii small ubiquitin family modifier, putative 0.003 0.0009 0.0108
Mycobacterium tuberculosis Probable oxidoreductase 0.0144 0.063 0.0889
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0087 0.0317 0.0389
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0087 0.0317 0.1324
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.0134 0.0556
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.0152 0.1934
Mycobacterium ulcerans 6-phosphofructokinase 0.0131 0.0557 0.0469
Brugia malayi beta-lactamase family protein 0.0087 0.0317 0.1324
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0165 0.069
Trichomonas vaginalis flap endonuclease-1, putative 0.0031 0.0016 0.0014
Brugia malayi Pre-SET motif family protein 0.0468 0.239 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0056 0.0152 0.0274
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0067 0.0211 0.0259
Echinococcus granulosus flap endonuclease 1 0.0031 0.0016 0.002
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.0552 0.0742
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0067 0.0211 0.0262
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.0211 0.0259
Onchocerca volvulus 0.0532 0.2741 1
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0557 0.1048
Chlamydia trachomatis transglycolase/transpeptidase 0.0809 0.4244 0.4222
Trichomonas vaginalis penicillin-binding protein, putative 0.0087 0.0317 0.0589
Treponema pallidum phosphoglycerate kinase 0.0166 0.0749 0.0714
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0166 0.0749 1
Echinococcus granulosus Solute carrier family 22 5 0.1245 0.6618 0.8249
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0867 0.4564 0.5139
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0087 0.0317 0.0389
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.0557 0.1661
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.0201 0.2593
Echinococcus granulosus beta LACTamase domain containing family member 0.0087 0.0317 0.0394
Chlamydia trachomatis phosphoglycerate kinase 0.0166 0.0749 0.0714
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.0557 0.1661
Plasmodium falciparum basic transcription factor 3b, putative 0.0037 0.0047 0.0615
Treponema pallidum fructose-bisphosphate aldolase 0.0637 0.3309 0.3283
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.0353 0.0439
Echinococcus granulosus transcription factor btf3 0.0037 0.0047 0.0057
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0557 0.1048
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0038 0.0056
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.0201 0.0246
Trichomonas vaginalis D-aminoacylase, putative 0.0087 0.0317 0.0589
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0056 0.0152 0.1934
Plasmodium vivax basic transcription factor 3b, putative 0.0037 0.0047 0.0615
Trypanosoma brucei trypanothione reductase 0.0057 0.0155 0.1979
Brugia malayi beta-lactamase 0.0087 0.0317 0.1324
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0166 0.0749 0.0832
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.0353 0.0439
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.0552 0.0742
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.0211 0.0259
Echinococcus granulosus histone lysine methyltransferase setb 0.0067 0.0211 0.0262
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0192 0.0888 0.0855
Treponema pallidum penicillin-binding protein (pbp-1) 0.1867 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0087 0.0317 0.4164
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0057 0.0154 0.0189
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.0155 0.0647
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.1357 0.1664
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0035 0.0038 0.05
Toxoplasma gondii 6-phosphofructokinase 0.0035 0.0038 0.05
Schistosoma mansoni microtubule-associated protein tau 0.1503 0.8022 0.9836
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0431 0.2192 0.3611
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0166 0.0749 1
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.0155 0.2066
Giardia lamblia Fructose-bisphosphate aldolase 0.0637 0.3309 1
Loa Loa (eye worm) flap endonuclease-1 0.0031 0.0016 0.0066
Mycobacterium ulcerans hypothetical protein 0.0087 0.0317 0.019
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.0154 0.0191
Brugia malayi jmjC domain containing protein 0.0093 0.0353 0.1473
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0033 0.0041
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0131 0.0557 0.0521
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.0201 0.0582
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0035 0.0038 0.0056
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0056 0.0152 0.0274
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.0201 0.0249
Loa Loa (eye worm) hypothetical protein 0.0049 0.0111 0.0463
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.0178 0.2279
Mycobacterium tuberculosis Probable esterase LipL 0.0087 0.0317 0.0304
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0992 0.5241 0.5928
Schistosoma mansoni ubiquitin-like protein sumo/smt3-related 0.003 0.0009 0.0011
Brugia malayi glutathione reductase 0.0057 0.0155 0.0647
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0087 0.0317 0.0304
Loa Loa (eye worm) hypothetical protein 0.0087 0.0317 0.1324
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0637 0.3309 0.6307
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.8156 1
Schistosoma mansoni phosphoglycerate kinase 0.0166 0.0749 0.0918
Mycobacterium tuberculosis Probable lipase LipE 0.0087 0.0317 0.0304
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0038 0.0056
Brugia malayi beta-NAC-like protein 0.0037 0.0047 0.0193
Brugia malayi 6-phosphofructokinase 0.0131 0.0557 0.2329
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.0201 0.0249
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.0552 0.0742
Loa Loa (eye worm) hypothetical protein 0.0087 0.0317 0.1324
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0144 0.063 0.0889
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0201 0.2593
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0637 0.3309 0.6307
Mycobacterium tuberculosis Probable hydrolase 0.0087 0.0317 0.0304
Echinococcus multilocularis beta LACTamase domain containing family member 0.0087 0.0317 0.0394
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0031 0.0016 0.0102
Onchocerca volvulus 0.0087 0.0317 0.1154
Loa Loa (eye worm) hypothetical protein 0.0087 0.0317 0.1324
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0182 0.0839 0.1586
Loa Loa (eye worm) phosphofructokinase 0.0131 0.0557 0.2329
Mycobacterium tuberculosis Conserved protein 0.0087 0.0317 0.0304
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0182 0.0839 0.1586
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0166 0.0749 0.1415
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0316 0.1565 0.2635
Giardia lamblia Sentrin 0.003 0.0009 0.0024
Giardia lamblia Phosphoglycerate kinase 0.0166 0.0749 0.2262
Leishmania major hypothetical protein, conserved 0.0056 0.0152 0.1934
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0031 0.0016 0.0209
Giardia lamblia Flap structure-specific endonuclease 0.0031 0.0016 0.0047
Echinococcus multilocularis 6 phosphofructokinase 0.0131 0.0557 0.0694
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0201 0.2593
Schistosoma mansoni transcription factor btf3 0.0037 0.0047 0.0057
Brugia malayi phosphofructokinase 0.0131 0.0557 0.2329
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0182 0.0839 0.2514
Brugia malayi Ubiquitin-like protein SMT3 0.003 0.0009 0.0034
Leishmania major phosphoglycerate kinase B, cytosolic 0.0166 0.0749 1
Trichomonas vaginalis esterase, putative 0.0087 0.0317 0.0589
Loa Loa (eye worm) ICD-1 protein 0.0037 0.0047 0.0193
Brugia malayi beta-lactamase family protein 0.0087 0.0317 0.1324
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0035 0.0038 0.0113
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.013 0.0552 0.0452
Plasmodium vivax 6-phosphofructokinase, putative 0.0035 0.0038 0.05
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.1041 0.5509 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0637 0.3309 0.6307
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0182 0.0839 0.2514
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0166 0.0749 1
Echinococcus multilocularis phosphoglycerate kinase 1 0.0166 0.0749 0.0933
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0166 0.0749 0.1111
Schistosoma mansoni 6-phosphofructokinase 0.0131 0.0557 0.0683
Trichomonas vaginalis set domain proteins, putative 0.0532 0.2741 0.5222
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 0.0557 0.7406
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0057 0.0154 0.1966
Echinococcus granulosus Small ubiquitin modifier 2 0.003 0.0009 0.001
Mycobacterium tuberculosis Probable reductase 0.013 0.0552 0.0742
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0704 0.3676 0.647
Plasmodium falciparum phosphoglycerate kinase 0.0166 0.0749 1
Trypanosoma brucei transcription factor BTF3, putative 0.0037 0.0047 0.0513
Leishmania major ATP-dependent phosphofructokinase 0.0131 0.0557 0.7406
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.0552 0.0742
Toxoplasma gondii ABC1 family protein 0.0087 0.0317 0.4227
Loa Loa (eye worm) hypothetical protein 0.0166 0.0749 0.3133
Echinococcus multilocularis transcription factor btf3 0.0037 0.0047 0.0057
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0047 0.0073
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0201 0.2593
Trichomonas vaginalis penicillin-binding protein, putative 0.0087 0.0317 0.0589
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0061 0.0076
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 0.0557 0.2329
Brugia malayi Pre-SET motif family protein 0.0067 0.0211 0.088
Trichomonas vaginalis D-aminoacylase, putative 0.0087 0.0317 0.0589
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.0211 0.0259
Onchocerca volvulus 0.0067 0.0211 0.0767
Loa Loa (eye worm) SMO-1 protein 0.003 0.0009 0.0034
Echinococcus multilocularis flap endonuclease 1 0.0031 0.0016 0.002
Toxoplasma gondii thioredoxin reductase 0.0057 0.0155 0.2066
Leishmania major trypanothione reductase 0.0057 0.0155 0.1979
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0033 0.0041
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0637 0.3309 1
Brugia malayi jmjC domain containing protein 0.0034 0.0033 0.0136
Plasmodium vivax phosphoglycerate kinase, putative 0.0166 0.0749 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0637 0.3309 1
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0051 0.0063
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0035 0.0038 0.0089
Trypanosoma cruzi hypothetical protein, conserved 0.0087 0.0317 0.4164
Loa Loa (eye worm) beta-lactamase 0.0087 0.0317 0.1324
Echinococcus granulosus geminin 0.0179 0.0819 0.102
Schistosoma mansoni phosphoglycerate kinase 0.0166 0.0749 0.0918
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0992 0.5241 0.9484
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0087 0.0317 0.0304
Entamoeba histolytica hypothetical protein 0.0037 0.0047 0.0115
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.0178 0.2279
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.0154 0.0191
Trypanosoma cruzi transcription factor btf3, putative 0.0037 0.0047 0.0513
Trypanosoma cruzi hypothetical protein, conserved 0.0087 0.0317 0.4164
Echinococcus multilocularis geminin 0.0179 0.0819 0.102
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0065 0.0197 0.0245
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.0155 0.0002
Toxoplasma gondii phosphofructokinase PFKII 0.0035 0.0038 0.05
Mycobacterium tuberculosis Conserved protein 0.0087 0.0317 0.0304
Trypanosoma brucei phosphoglycerate kinase, putative 0.0061 0.0178 0.2279
Mycobacterium tuberculosis Conserved protein 0.0087 0.0317 0.0304
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0166 0.0749 0.1415
Treponema pallidum hypothetical protein 0.0192 0.0888 0.0853
Plasmodium vivax 6-phosphofructokinase, putative 0.0035 0.0038 0.05
Loa Loa (eye worm) hypothetical protein 0.0087 0.0317 0.1324
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0182 0.0839 0.3507
Trypanosoma cruzi transcription factor btf3, putative 0.0037 0.0047 0.0513
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0311 0.1538 0.2583
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0637 0.3309 0.6307
Mycobacterium ulcerans esterase/lipase LipP 0.0087 0.0317 0.019
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0637 0.3309 0.6307
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0038 0.0056
Loa Loa (eye worm) hypothetical protein 0.0087 0.0317 0.1324
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0182 0.0839 0.3507
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0131 0.0557 0.0462
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0126 0.0533 0.0706
Mycobacterium ulcerans lipase LipD 0.0087 0.0317 0.019
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.1041 0.5509 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1634 0.8735 1
Plasmodium falciparum glutathione reductase 0.0057 0.0155 0.2066
Plasmodium falciparum small ubiquitin-related modifier 0.003 0.0009 0.0108
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.0155 0.0193
Echinococcus granulosus microtubule associated protein 2 0.1503 0.8022 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0067 0.0211 0.0262
Loa Loa (eye worm) hypothetical protein 0.0087 0.0317 0.1324
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0047 0.0073
Plasmodium vivax small ubiquitin-related modifier, putative 0.003 0.0009 0.0108
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0468 0.239 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0001 0.0001
Plasmodium falciparum flap endonuclease 1 0.0031 0.0016 0.0209
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0867 0.4564 0.818
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 0.0557 0.2329
Entamoeba histolytica transcription factor BTF3, putative 0.0037 0.0047 0.0115
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0182 0.0839 0.1586
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0061 0.0178 0.2279
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0637 0.3309 0.6307
Mycobacterium ulcerans beta-lactamase 0.0087 0.0317 0.019
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0087 0.0317 0.1324
Schistosoma mansoni hypothetical protein 0.0179 0.0819 0.1004
Brugia malayi Phosphoglycerate kinase 0.0061 0.0178 0.074
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0033 0.0041
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0557 0.1048
Schistosoma mansoni 6-phosphofructokinase 0.0131 0.0557 0.0683
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0704 0.3676 0.4105

Activities

Activity type Activity value Assay description Source Reference
CD50 (functional) > 100 uM Cytotoxic activity was determined against HIV-1 infected MT-4 cells. ChEMBL. No reference
CD50 (functional) > 100 uM Cytotoxic activity was determined against HIV-1 infected MT-4 cells. ChEMBL. No reference
ED50 (functional) = 50 uM Concentration that inhibits cellular growth of MT-4 cells acutely infected with HIV-1 RFstrain by 50% ChEMBL. No reference
ED50 (functional) = 50 uM Concentration that inhibits cellular growth of MT-4 cells acutely infected with HIV-1 RFstrain by 50% ChEMBL. No reference
IC50 (binding) = 4 nM Inhibitory activity was determined against HIV-1 protease. ChEMBL. No reference
IC50 (binding) = 4 nM Inhibitory activity was determined against HIV-1 protease. 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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