Detailed information for compound 158951

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 595.728 | Formula: C36H41N3O5
  • H donors: 4 H acceptors: 4 LogP: 5.73 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCNC(=O)CC(C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)COc1ccc2c(c1)cccc2)O
  • InChi: 1S/C36H41N3O5/c1-2-3-20-37-34(41)24-33(40)31(21-26-12-6-4-7-13-26)39-36(43)32(22-27-14-8-5-9-15-27)38-35(42)25-44-30-19-18-28-16-10-11-17-29(28)23-30/h4-19,23,31-33,40H,2-3,20-22,24-25H2,1H3,(H,37,41)(H,38,42)(H,39,43)
  • InChiKey: XNJMHRSWZHLZOT-UHFFFAOYSA-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
Plasmodium falciparum plasmepsin II Starlite/ChEMBL References
Homo sapiens cathepsin D 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
Theileria parva pepsinogen, 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
Schistosoma mansoni cathepsin D (A01 family) 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 japonicum Cathepsin D precursor, putative 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 I 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 falciparum plasmepsin II 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 berghei plasmepsin IV 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
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 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
Loa Loa (eye worm) 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
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI 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
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV 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
Plasmodium knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related 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
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 vivax plasmepsin IV, putative 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
Plasmodium yoelii plasmepsin 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 X cathepsin D 412 aa 339 aa 28.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pax transcription factor protein 2 0.0239 0.7717 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.3945 0.4559
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0147 0.4137 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.4137 0.5135
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.0886 0.2141
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.0886 0.1148
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.3945 0.4559
Echinococcus granulosus GPCR family 2 0.0065 0.0886 0.2141
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.036 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.0886 0.0715
Plasmodium falciparum plasmepsin IV 0.0147 0.4137 1
Schistosoma mansoni cathepsin D (A01 family) 0.0262 0.8653 1
Plasmodium falciparum plasmepsin II 0.0147 0.4137 1
Schistosoma mansoni hypothetical protein 0.0065 0.0886 0.1024
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0147 0.4137 0.4781
Onchocerca volvulus 0.0239 0.7717 0.5
Brugia malayi Latrophilin receptor protein 2 0.0065 0.0886 0.1148
Plasmodium vivax plasmepsin IV, putative 0.0147 0.4137 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0143 0.3945 0.9536
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0297 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.036 0.0869
Brugia malayi Pax transcription factor protein 2 0.0239 0.7717 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0297 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.036 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.036 0.0869
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.3945 0.4559
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0147 0.4137 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0143 0.3945 0.5113
Mycobacterium ulcerans hypothetical protein 0.0297 1 1
Echinococcus multilocularis GPCR, family 2 0.0065 0.0886 0.2141
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0143 0.3945 0.9536
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0297 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0886 0.0715
Loa Loa (eye worm) hypothetical protein 0.014 0.3837 0.4727
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0042 0 0.5
Schistosoma mansoni hypothetical protein 0.0065 0.0886 0.1024
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.036 0.0869
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0143 0.3945 0.9536
Brugia malayi Calcitonin receptor-like protein seb-1 0.0205 0.638 0.8268
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0143 0.3945 0.9536
Leishmania major hypothetical protein, conserved 0.0051 0.036 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0143 0.3945 0.4874
Plasmodium falciparum plasmepsin VI 0.0147 0.4137 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0205 0.638 0.8268
Loa Loa (eye worm) hypothetical protein 0.0205 0.638 0.8184
Brugia malayi hypothetical protein 0.0051 0.036 0.0466
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0042 0 0.5
Schistosoma mansoni hypothetical protein 0.0065 0.0886 0.1024
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.036 0.0869
Schistosoma mansoni cathepsin D (A01 family) 0.0262 0.8653 1
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.036 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0297 1 1
Schistosoma mansoni hypothetical protein 0.014 0.3837 0.4434
Schistosoma mansoni hypothetical protein 0.0065 0.0886 0.1024
Brugia malayi latrophilin 2 splice variant baaae 0.014 0.3837 0.4973
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.0886 0.2141
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0147 0.4137 1
Plasmodium falciparum plasmepsin I 0.0147 0.4137 1
Plasmodium vivax aspartyl proteinase, putative 0.0147 0.4137 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0205 0.638 0.8184
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.0886 0.2141
Toxoplasma gondii aspartyl protease ASP1 0.0147 0.4137 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0147 0.4137 0.5135
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.0886 0.2141

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1300 nM Binding affinity towards human cathepsin D. ChEMBL. 15139758
Ki (binding) = 1300 nM Binding affinity towards human cathepsin D. ChEMBL. 15139758
Ki (binding) = 12000 nM Binding affinity towards plasmepsin II in Plasmodium falciparum. ChEMBL. 15139758
Ki (binding) = 12000 nM Binding affinity towards plasmepsin II in Plasmodium falciparum. ChEMBL. 15139758

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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