Detailed information for compound 502668

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.655 | Formula: C26H38N2O5S
  • H donors: 3 H acceptors: 4 LogP: 2.97 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(S(=O)(=O)CCC(=O)N[C@H]([C@@H](CNCc1cccc(c1)OC)O)Cc1ccccc1)C
  • InChi: 1S/C26H38N2O5S/c1-4-9-20(2)34(31,32)15-14-26(30)28-24(17-21-10-6-5-7-11-21)25(29)19-27-18-22-12-8-13-23(16-22)33-3/h5-8,10-13,16,20,24-25,27,29H,4,9,14-15,17-19H2,1-3H3,(H,28,30)/t20?,24-,25+/m0/s1
  • InChiKey: QTSJSLQPUUQLOW-DUXSLQFZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cathepsin D Starlite/ChEMBL References
Homo sapiens beta-site APP-cleaving enzyme 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii aspartyl proteinase (eimepsin), 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
Theileria parva cathepsin E, putative 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
Plasmodium falciparum plasmepsin IV 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
Schistosoma japonicum Cathepsin D precursor, putative 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 falciparum plasmepsin VI 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
Neospora caninum Renin, related 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
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
Plasmodium vivax aspartyl proteinase, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative Get druggable targets OG5_135830 All targets in OG5_135830
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein 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
Babesia bovis eukaryotic aspartyl protease family protein 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
Plasmodium knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Pepsinogen A1, related Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein 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
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain 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
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I 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
Plasmodium berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
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
Loa Loa (eye worm) aspartic protease BmAsp-2 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
Plasmodium falciparum plasmepsin VII beta-site APP-cleaving enzyme 1 401 aa 352 aa 21.3 %
Plasmodium falciparum plasmepsin X cathepsin D 412 aa 339 aa 28.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi aspartic protease BmAsp-2, identical 0.0035 0.0363 0.2142
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0055 0.0373
Giardia lamblia DINP protein human, muc B family 0.0019 0.0055 0.0373
Plasmodium vivax aspartyl proteinase, putative 0.008 0.1231 0.2424
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0583 0.1149
Mycobacterium tuberculosis Probable reductase 0.0106 0.1727 0.3401
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0035 0.0363 0.0363
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.1474 1
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0055 0.0373
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0035 0.0363 0.1878
Plasmodium vivax aspartyl proteinase, putative 0.0035 0.0363 0.0714
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.1474 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0887 0.0887
Leishmania major trypanothione reductase 0.0046 0.0583 0.3958
Brugia malayi glutathione reductase 0.0046 0.0583 0.3445
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0035 0.0363 0.0363
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.1954 0.0678
Plasmodium vivax aspartyl protease, putative 0.0035 0.0363 0.0714
Brugia malayi Thioredoxin reductase 0.0046 0.0583 0.3445
Loa Loa (eye worm) aspartyl protease 6 0.0035 0.0363 0.1878
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.1474 0.8661
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.1727 0.3401
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.1954 0.3848
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0055 0.0373
Brugia malayi Eukaryotic aspartyl protease family protein 0.0035 0.0363 0.2142
Leishmania major DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Plasmodium vivax plasmepsin V, putative 0.0035 0.0363 0.0714
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0035 0.0363 0.0363
Toxoplasma gondii aspartyl protease ASP1 0.008 0.1231 1
Toxoplasma gondii thioredoxin reductase 0.0046 0.0583 0.4739
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0583 0.1149
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.1474 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0055 0.0373
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0055 0.0108
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1474 1
Brugia malayi aspartic protease BmAsp-1, identical 0.0035 0.0363 0.2142
Echinococcus granulosus dna polymerase kappa 0.0019 0.0055 0.0373
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0055 0.0055
Plasmodium falciparum thioredoxin reductase 0.0046 0.0583 0.1149
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.1474 0.1474
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0573 0.389
Plasmodium falciparum plasmepsin VIII, putative 0.0035 0.0363 0.0714
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0363 0.1878
Schistosoma mansoni DNA polymerase eta 0.0019 0.0055 0.0055
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.008 0.1231 0.8351
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0055 0.0325
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.1727 0.3401
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0035 0.0363 0.0363
Plasmodium falciparum plasmepsin VII 0.0035 0.0363 0.0714
Schistosoma mansoni cathepsin D (A01 family) 0.0195 0.3446 0.3446
Brugia malayi TAR-binding protein 0.0062 0.0887 0.5236
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.008 0.1231 0.1231
Plasmodium falciparum plasmepsin IV 0.008 0.1231 0.2424
Giardia lamblia Kinase, PLK 0.0093 0.1474 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0055 0.0373
Plasmodium falciparum glutathione reductase 0.0046 0.0583 0.1149
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Brugia malayi hypothetical protein 0.0035 0.0363 0.2142
Schistosoma mansoni kinase 0.0047 0.0597 0.0597
Plasmodium vivax plasmepsin IV, putative 0.008 0.1231 0.2424
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0055 0.0325
Brugia malayi hypothetical protein 0.0035 0.0363 0.2142
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1474 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.008 0.1231 1
Toxoplasma gondii aspartyl protease 0.0035 0.0363 0.2947
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.1727 0.3401
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0055 0.0373
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.0055 0.0373
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.1474 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0035 0.0363 0.0363
Loa Loa (eye worm) glutathione reductase 0.0046 0.0583 0.3225
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Brugia malayi Pepsin A precursor 0.0035 0.0363 0.2142
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0887 0.5236
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1474 1
Plasmodium falciparum plasmepsin V 0.0035 0.0363 0.0714
Plasmodium vivax glutathione reductase, putative 0.0046 0.0583 0.1149
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0035 0.0363 0.0363
Loa Loa (eye worm) hypothetical protein 0.0035 0.0363 0.1878
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0583 0.3225
Trypanosoma brucei polo-like protein kinase 0.0093 0.1474 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0055 0.0373
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0583 0.3958
Brugia malayi RNA binding protein 0.0062 0.0887 0.5236
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0055 0.0108
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1474 1
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0035 0.0363 0.2947
Plasmodium vivax aspartyl protease, putative 0.0035 0.0363 0.0714
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.0055 0.0373
Echinococcus multilocularis dna polymerase eta 0.0019 0.0055 0.0373
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0055 0.0373
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Treponema pallidum hypothetical protein 0.028 0.5078 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0887 0.0887
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0887 0.0887
Loa Loa (eye worm) hypothetical protein 0.008 0.1231 0.7178
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Loa Loa (eye worm) RNA binding protein 0.0062 0.0887 0.5076
Brugia malayi Trypsin family protein 0.0104 0.1693 1
Plasmodium falciparum plasmepsin VI 0.008 0.1231 0.2424
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0887 0.6015
Plasmodium falciparum plasmepsin I 0.008 0.1231 0.2424
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0055 0.0373
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0104 0.1693 0.1693
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0887 0.5076
Onchocerca volvulus 0.0093 0.1485 0.8433
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0887 0.5076
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.1474 0.8351
Loa Loa (eye worm) hypothetical protein 0.0104 0.1693 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0055 0.0055
Onchocerca volvulus 0.0104 0.1693 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.008 0.1231 0.7178
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.028 0.5078 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.008 0.1231 0.8351
Trypanosoma brucei trypanothione reductase 0.0046 0.0583 0.3958
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0055 0.0108
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0035 0.0363 0.0363
Loa Loa (eye worm) hypothetical protein 0.0104 0.1693 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.1727 0.3401
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0055 0.0108
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1474 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.1954 0.3848
Plasmodium falciparum plasmepsin X 0.0035 0.0363 0.0714
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.008 0.1231 0.8351
Echinococcus granulosus dna polymerase eta 0.0019 0.0055 0.0373
Trypanosoma brucei unspecified product 0.0019 0.0055 0.0373
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1474 1
Plasmodium vivax aspartyl protease, putative 0.0035 0.0363 0.0714
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0035 0.0363 0.0363
Leishmania major DNA polymerase eta, putative 0.0019 0.0055 0.0373
Schistosoma mansoni cathepsin D (A01 family) 0.0195 0.3446 0.3446
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.028 0.5078 1
Echinococcus granulosus tar DNA binding protein 0.0062 0.0887 0.6015
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.028 0.5078 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.1727 0.3401
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Plasmodium falciparum plasmepsin III 0.0035 0.0363 0.0714
Toxoplasma gondii aspartyl protease ASP3 0.0035 0.0363 0.2947
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.1954 0.3848
Plasmodium falciparum plasmepsin IX 0.0035 0.0363 0.0714
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0887 0.0887
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.028 0.5078 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.1474 1
Plasmodium falciparum plasmepsin II 0.008 0.1231 0.2424
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0573 0.389
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.028 0.5078 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0104 0.1693 0.1693
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0583 0.3958
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.1474 0.8705
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.1474 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0055 0.0373
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0887 0.0887
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.1474 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0583 0.3958

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5614 nM Inhibition of human recombinant BACE ChEMBL. 17046251
IC50 (binding) = 5614 nM Inhibition of human recombinant BACE ChEMBL. 17046251
IC50 (binding) = 10986 nM Inhibition of human recombinant cathepsin D ChEMBL. 17046251
IC50 (binding) = 10986 nM Inhibition of human recombinant cathepsin D ChEMBL. 17046251

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.

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