Detailed information for compound 173205

Basic information

Technical information
  • TDR Targets ID: 173205
  • Name: benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(1H- benzimidazol-2-ylmethylamino)-3-methyl-1-oxob utan-2-yl]amino]-3-hydroxy-4-[(4-methoxypheny l)methylamino]-5-oxo-1-phenylpentan-2-yl]amin o]-3-methyl-1-oxobutan-2-yl]carbamate
  • MW: 805.961 | Formula: C45H55N7O7
  • H donors: 7 H acceptors: 6 LogP: 5.78 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: COc1ccc(cc1)CN[C@H]([C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1)O)C(=O)N[C@H](C(=O)NCc1nc2c([nH]1)cccc2)C(C)C
  • InChi: 1S/C45H55N7O7/c1-28(2)38(42(54)47-26-37-48-34-18-12-13-19-35(34)49-37)51-44(56)40(46-25-31-20-22-33(58-5)23-21-31)41(53)36(24-30-14-8-6-9-15-30)50-43(55)39(29(3)4)52-45(57)59-27-32-16-10-7-11-17-32/h6-23,28-29,36,38-41,46,53H,24-27H2,1-5H3,(H,47,54)(H,48,49)(H,50,55)(H,51,56)(H,52,57)/t36-,38-,39-,40+,41+/m0/s1
  • InChiKey: VDAMGRGIJMNRLL-KMHPXQNHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl N-[(1S)-1-[[(1S,2R,3R)-4-[[(1S)-1-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)methylamino]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[[[(1S,2R,3R)-4-[[(1S)-1-[(1H-benzimidazol-2-ylmethylamino)-oxomethyl]-2-methylpropyl]amino]-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)methylamino]-4-oxobutyl]amino]-oxomethyl]-2-methylpropyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxo-butan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenyl-pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamate
  • N-[(1S)-1-[[(1S,2R,3R)-4-[[(1S)-1-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-1-benzyl-2-hydroxy-4-keto-3-(p-anisylamino)butyl]carbamoyl]-2-methyl-propyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
  • phenylmethyl N-[(1S)-1-[[(1S,2R,3R)-4-[[(1S)-1-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-3-[(4-methoxyphenyl)methylamino]-4-oxo-1-(phenylmethyl)butyl]carbamoyl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[[[(1S,2R,3R)-4-[[(1S)-1-[(1H-benzimidazol-2-ylmethylamino)-oxomethyl]-2-methylpropyl]amino]-2-hydroxy-3-[(4-methoxyphenyl)methylamino]-4-oxo-1-(phenylmethyl)butyl]amino]-oxomethyl]-2-methylpropyl]carbamic acid phenylmethyl ester
  • N-[(1S)-1-[[(1S,2R,3R)-4-[[(1S)-1-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-1-(benzyl)-2-hydroxy-4-keto-3-[(4-methoxybenzyl)amino]butyl]carbamoyl]-2-methyl-propyl]carbamic acid benzyl ester
  • 160495-86-3
  • (2R,3R,4S)-N-[2-[(4-Methoxybenzylamino]-4-[[N-[(benzyloxy)carbonyl]valyl]amino]-3-hydroxy-5- phenylpentanoyl]valine(2-benzimidazolyl)methylamide
  • Statine deriv. 47
  • AIDS025194
  • AIDS-025194
  • (2R,3R,4S)-N-(2-((4-Methoxybenzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine(2-benzimidazolyl)methylamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cathepsin D Starlite/ChEMBL References
Homo sapiens renin Starlite/ChEMBL References
Sus scrofa Pepsin A Starlite/ChEMBL References
Human rhinovirus sp. Human rhinovirus A protease Starlite/ChEMBL References
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 protease Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax aspartyl proteinase, putative Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi aspartyl protease, putative Get druggable targets OG5_133546 All targets in OG5_133546
Toxoplasma gondii aspartyl protease ASP3 Get druggable targets OG5_133546 All targets in OG5_133546
Plasmodium vivax plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl proteinase (eimepsin), putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva hypothetical protein Get druggable targets OG5_133546 All targets in OG5_133546
Plasmodium yoelii Eukaryotic aspartyl protease, putative Get druggable targets OG5_133546 All targets in OG5_133546
Plasmodium yoelii pepsinogen A-related Get druggable targets OG5_133546 All targets in OG5_133546
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax aspartyl protease, putative Get druggable targets OG5_133546 All targets in OG5_133546
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi eukaryotic aspartyl protease, putative Get druggable targets OG5_133546 All targets in OG5_133546
Neospora caninum Pepsinogen A1, related Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin X Get druggable targets OG5_133546 All targets in OG5_133546
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IX, putative Get druggable targets OG5_133546 All targets in OG5_133546
Cryptosporidium hominis aspartyl protease precursor Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) Get druggable targets OG5_131408 All targets in OG5_131408
Plasmodium falciparum plasmepsin IX Get druggable targets OG5_133546 All targets in OG5_133546
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum hypothetical protein Get druggable targets OG5_133546 All targets in OG5_133546
Plasmodium vivax aspartyl protease, putative Get druggable targets OG5_133546 All targets in OG5_133546
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi aspartyl protease, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium parvum secreted pepsinogen like aspartyl protease having a signal peptide Get druggable targets OG5_133546 All targets in OG5_133546
Babesia bovis aspartyl protease, putative Get druggable targets OG5_133546 All targets in OG5_133546
Plasmodium berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin X Get druggable targets OG5_133546 All targets in OG5_133546
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Plasmodium falciparum plasmepsin VII Pepsin A   385 aa 423 aa 27.7 %
Candida albicans potential aspartic protease, weakly similar to C terminus of S. cerevisiae YPS1 (YLR120C), GPI-anchored protease Pepsin A   385 aa 336 aa 22.6 %
Candida albicans secretory aspartyl proteinase SAP7p Pepsin A   385 aa 361 aa 26.9 %
Candida albicans secretory aspartyl proteinase SAP8p Pepsin A   385 aa 358 aa 30.7 %
Plasmodium knowlesi plasmepsin IV, putative Pepsin A   385 aa 323 aa 31.0 %
Plasmodium yoelii plasmepsin Pepsin A   385 aa 326 aa 32.8 %
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein Pepsin A   385 aa 363 aa 25.3 %
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Dictyostelium discoideum hypothetical protein Pepsin A   385 aa 377 aa 29.2 %
Plasmodium falciparum plasmepsin II Pepsin A   385 aa 323 aa 31.6 %
Plasmodium falciparum plasmepsin III Pepsin A   385 aa 363 aa 26.2 %
Plasmodium knowlesi plasmepsin V, putative Pepsin A   385 aa 418 aa 21.5 %
Neospora caninum Cathepsin D enzyme (EC 3.4.23.5), related Pepsin A   385 aa 353 aa 28.3 %
Plasmodium yoelii aspartyl protease-like Pepsin A   385 aa 419 aa 21.0 %
Candida albicans secretory aspartyl proteinase SAP5p Pepsin A   385 aa 332 aa 28.9 %
Toxoplasma gondii aspartyl protease ASP1 Pepsin A   385 aa 410 aa 29.5 %
Neospora caninum Renin, related Pepsin A   385 aa 355 aa 29.3 %
Onchocerca volvulus Putative 6-pyruvoyl tetrahydrobiopterin synthase Pepsin A   385 aa 386 aa 31.9 %
Drosophila melanogaster CG31926 gene product from transcript CG31926-RB Pepsin A   385 aa 332 aa 40.4 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Schistosoma mansoni cathepsin D (A01 family) Pepsin A   385 aa 375 aa 43.7 %
Schistosoma japonicum Cathepsin D precursor, putative Pepsin A   385 aa 328 aa 37.8 %
Plasmodium berghei plasmepsin VII Pepsin A   385 aa 410 aa 28.5 %
Plasmodium knowlesi aspartyl protease, putative Pepsin A   385 aa 391 aa 31.5 %
Plasmodium vivax plasmepsin V, putative Pepsin A   385 aa 410 aa 22.9 %
Candida albicans secretory aspartyl proteinase SAP2p Pepsin A   385 aa 346 aa 30.9 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Loa Loa (eye worm) aspartic protease BmAsp-1 Pepsin A   385 aa 406 aa 29.3 %
Cryptosporidium hominis aspartyl protease precursor Pepsin A   385 aa 345 aa 31.9 %
Theileria parva cathepsin E, putative Pepsin A   385 aa 390 aa 33.3 %
Plasmodium falciparum plasmepsin X cathepsin D 412 aa 339 aa 28.9 %
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Pepsin A   385 aa 346 aa 31.8 %
Plasmodium falciparum plasmepsin I Pepsin A   385 aa 366 aa 30.3 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Schistosoma japonicum Lysosomal aspartic protease precursor, putative Pepsin A   385 aa 324 aa 31.2 %
Candida albicans secretory aspartyl proteinase SAP6p Pepsin A   385 aa 342 aa 27.5 %
Plasmodium vivax aspartyl proteinase, putative Pepsin A   385 aa 380 aa 32.1 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Schistosoma mansoni memapsin-2 (A01 family) Pepsin A   385 aa 434 aa 21.4 %
Plasmodium berghei plasmepsin IV Pepsin A   385 aa 369 aa 31.7 %
Candida albicans secretory aspartyl proteinase SAP10p, related to SAP9p Pepsin A   385 aa 378 aa 27.2 %
Plasmodium berghei plasmepsin VI Pepsin A   385 aa 351 aa 31.9 %
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Pepsin A   385 aa 332 aa 42.5 %
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Pepsin A   385 aa 376 aa 43.1 %
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Pepsin A   385 aa 325 aa 42.8 %
Toxoplasma gondii aspartyl protease Pepsin A   385 aa 409 aa 31.5 %
Onchocerca volvulus Pepsin A   385 aa 382 aa 33.0 %
Plasmodium vivax aspartyl protease, putative Pepsin A   385 aa 365 aa 27.7 %
Candida albicans secretory aspartyl proteinase SAP1p Pepsin A   385 aa 331 aa 31.1 %
Plasmodium berghei plasmepsin V, putative Pepsin A   385 aa 412 aa 22.1 %
Candida albicans secretory aspartyl proteinase SAP3p Pepsin A   385 aa 368 aa 27.4 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Pepsin A   385 aa 330 aa 44.5 %
Candida albicans secretory aspartyl proteinase SAP1p Pepsin A   385 aa 331 aa 31.1 %
Candida albicans secretory aspartyl proteinase SAP7p Pepsin A   385 aa 361 aa 26.9 %
Candida albicans potential aspartic protease, weakly similar to C terminus of S. cerevisiae YPS1 (YLR120C), GPI-anchored protease Pepsin A   385 aa 336 aa 22.6 %
Candida albicans secretory aspartyl proteinase SAP8p Pepsin A   385 aa 358 aa 30.7 %
Onchocerca volvulus Sphingomyelin phosphodiesterase 1 homolog Pepsin A   385 aa 386 aa 42.0 %
Neospora caninum Pepsinogen A1, related Pepsin A   385 aa 380 aa 33.9 %
Plasmodium knowlesi aspartyl protease, putative Pepsin A   385 aa 366 aa 27.9 %
Loa Loa (eye worm) aspartic protease BmAsp-2 Pepsin A   385 aa 385 aa 44.2 %
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Pepsin A   385 aa 325 aa 42.8 %
Babesia bovis aspartyl protease, putative Pepsin A   385 aa 327 aa 28.7 %
Candida albicans secretory aspartyl proteinase SAP3p Pepsin A   385 aa 368 aa 27.4 %
Candida albicans secretory aspartyl proteinase SAP2p Pepsin A   385 aa 346 aa 30.9 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Onchocerca volvulus Pepsin A   385 aa 370 aa 21.4 %
Candida albicans secretory aspartyl proteinase SAP4p Pepsin A   385 aa 341 aa 27.9 %
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Pepsin A   385 aa 377 aa 30.0 %
Drosophila melanogaster CG6508 gene product from transcript CG6508-RA Pepsin A   385 aa 379 aa 41.4 %
Candida albicans secretory aspartyl proteinase SAP5p Pepsin A   385 aa 332 aa 28.9 %
Plasmodium vivax plasmepsin IV, putative Pepsin A   385 aa 323 aa 30.0 %
Candida albicans secretory aspartyl proteinase SAP6p Pepsin A   385 aa 342 aa 27.5 %
Brugia malayi aspartic protease BmAsp-1, identical Pepsin A   385 aa 385 aa 33.0 %
Plasmodium falciparum plasmepsin IV Pepsin A   385 aa 323 aa 32.2 %
Toxoplasma gondii aspartyl proteinase (eimepsin), putative Pepsin A   385 aa 382 aa 33.5 %
Schistosoma mansoni cathepsin D (A01 family) Pepsin A   385 aa 373 aa 43.7 %
Candida albicans secretory aspartyl proteinase SAP10p, related to SAP9p Pepsin A   385 aa 378 aa 27.2 %
Babesia bovis eukaryotic aspartyl protease family protein Pepsin A   385 aa 365 aa 32.3 %
Plasmodium falciparum plasmepsin VI Pepsin A   385 aa 397 aa 31.5 %
Candida albicans secretory aspartyl proteinase SAP4p Pepsin A   385 aa 341 aa 27.9 %
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) Pepsin A   385 aa 330 aa 43.9 %
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Upstream activation factor subunit UAF30 0.1103 0.6604 1
Schistosoma mansoni hypothetical protein 0.1103 0.6604 0.6604
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1103 0.6604 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0392 0.0917 0.5
Schistosoma mansoni hypothetical protein 0.0392 0.0917 0.0917
Leishmania major hypothetical protein, conserved 0.0392 0.0917 0.5
Brugia malayi brahma associated protein 60 kDa 0.1103 0.6604 1
Schistosoma mansoni zinc finger protein 0.0392 0.0917 0.0917
Trypanosoma brucei hypothetical protein, conserved 0.0392 0.0917 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0392 0.0917 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0392 0.0917 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0392 0.0917 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0477 0.1592 0.1592
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.1103 0.6604 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0392 0.0917 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0392 0.0917 0.5
Schistosoma mansoni RNA binding protein 0.0392 0.0917 0.0917
Brugia malayi SWIB/MDM2 domain containing protein 0.1103 0.6604 1
Leishmania major hypothetical protein, conserved 0.0392 0.0917 0.5
Schistosoma mansoni brg-1 associated factor 0.1103 0.6604 0.6604
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.1103 0.6604 1
Trypanosoma cruzi hypothetical protein, conserved 0.0392 0.0917 0.5
Leishmania major hypothetical protein, conserved 0.0392 0.0917 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0392 0.0917 0.5
Onchocerca volvulus 0.1103 0.6604 1
Echinococcus multilocularis SWI:SNF matrix associated 0.1103 0.6604 1
Schistosoma mansoni fusion 0.0392 0.0917 0.0917
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.1103 0.6604 1
Schistosoma mansoni hypothetical protein 0.1103 0.6604 0.6604
Leishmania major hypothetical protein, conserved 0.0392 0.0917 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.1103 0.6604 1
Echinococcus multilocularis SWI:SNF matrix associated 0.1103 0.6604 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.1103 0.6604 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1103 0.6604 1
Brugia malayi brahma associated protein 60 kDa 0.1103 0.6604 1
Chlamydia trachomatis SWIB complex protein 0.1103 0.6604 0.5
Loa Loa (eye worm) brahma associated protein 0.1103 0.6604 1
Schistosoma mansoni cathepsin D (A01 family) 0.0477 0.1592 0.1592
Leishmania major hypothetical protein, conserved 0.0392 0.0917 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0392 0.0917 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0392 0.0917 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.1103 0.6604 1
Schistosoma mansoni TRABID protein (C64 family) 0.0392 0.0917 0.0917
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0392 0.0917 0.5
Chlamydia trachomatis DNA topoisomerase I 0.1103 0.6604 0.5
Plasmodium vivax hypothetical protein, conserved 0.1103 0.6604 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0392 0.0917 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1103 0.6604 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.1103 0.6604 1
Schistosoma mansoni hypothetical protein 0.1103 0.6604 0.6604
Trypanosoma cruzi hypothetical protein, conserved 0.0392 0.0917 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) < 0.4 uM hr Area Under Curve was measured by ploting the graph between concentration verses time ChEMBL. 8765512
IC50 (functional) = 9.7 nM Antiviral activity by analysis of p24 antigen concentration for HIV-1 strain IIIB in de novo infected MT-4 cells ChEMBL. 7932531
IC50 (functional) = 9.7 nM Antiviral activity by analysis of p24 antigen concentration for HIV-1 strain IIIB in de novo infected MT-4 cells ChEMBL. 7932531
IC50 (functional) = 25 nM Antiviral activity by observing cytopathic effect induced by HIV-1 strain IIIB in de novo infected MT-4 cells ChEMBL. 7932531
IC50 (functional) = 29 nM Antiviral activity against HIV-1 IIIB induced cytopathic effect in de novo infected MT-4 cells ChEMBL. 8765512
IC50 (binding) = 380 nM Selectivity of the compound for their inhibitory potency against human cathepsin D. ChEMBL. 7932531
IC50 (binding) = 380 nM The compound was tested for inhibition of Human Cathepsin D ChEMBL. 8765512
IC50 (binding) = 380 nM Selectivity of the compound for their inhibitory potency against human cathepsin D. ChEMBL. 7932531
IC50 (binding) = 380 nM The compound was tested for inhibition of Human Cathepsin D ChEMBL. 8765512
IC50 (functional) = 460 nM Antiviral activity by analysis of p26 antigen concentration for HIV-2 strain EHO, replication in MT-4 cells ChEMBL. 7932531
IC50 (functional) = 460 nM Antiviral activity against HIV-2 induced cytopathic effect in de novo infected MT-4 cells ChEMBL. 8765512
IC50 (functional) = 460 nM Antiviral activity by analysis of p26 antigen concentration for HIV-2 strain EHO, replication in MT-4 cells ChEMBL. 7932531
IC50 (functional) = 460 nM Antiviral activity against HIV-2 induced cytopathic effect in de novo infected MT-4 cells ChEMBL. 8765512
IC50 (binding) > 10000 nM Selectivity of the compound for their inhibitory potency against porcine pepsin ChEMBL. 7932531
IC50 (binding) > 10000 nM Selectivity of the compound for their inhibitory potency against human renin ChEMBL. 7932531
IC50 (binding) > 10000 nM Selectivity of the compound for their inhibitory potency against porcine pepsin ChEMBL. 7932531
IC50 (binding) > 10000 nM Selectivity of the compound for their inhibitory potency against human renin ChEMBL. 7932531
Ki (binding) = 3.4 nM Inhibitory constant against HIV-1 protease ChEMBL. 7932531
Ki (binding) = 3.4 nM Compound was tested for inhibition of HIV-1 protease was assayed in infected MT-4 cells ChEMBL. 8765512
Ki (binding) = 3.4 nM Inhibitory constant against HIV-1 protease ChEMBL. 7932531
Ki (binding) = 3.4 nM Compound was tested for inhibition of HIV-1 protease was assayed in infected MT-4 cells ChEMBL. 8765512
Ki (binding) = 120 nM Inhibitory constant against HIV-2 protease ChEMBL. 7932531
Ki (binding) = 120 nM The inhibition constant value for inhibition of HIV-2 protease was assayed in infected MT-4 cells ChEMBL. 8765512
Ki (binding) = 120 nM Inhibitory constant against HIV-2 protease ChEMBL. 7932531
Ki (binding) = 120 nM The inhibition constant value for inhibition of HIV-2 protease was assayed in infected MT-4 cells ChEMBL. 8765512
Solubility < 10 uM Aqueous solubility of the compound was determined in phosphate buffer of pH 7.4 ChEMBL. 8765512

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7932531

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

2 literature references were collected for this gene.

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