Detailed information for compound 154098

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 641.843 | Formula: C29H47N5O7S2
  • H donors: 6 H acceptors: 8 LogP: 3.08 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCNS(=O)(=O)C[C@@H]([C@@H]([C@@H](NC(=O)[C@@H](NS(=O)(=O)CCc1ccccc1)Cc1c[nH]cn1)CC1CCCCC1)O)O
  • InChi: 1S/C29H47N5O7S2/c1-2-3-15-32-43(40,41)20-27(35)28(36)25(17-23-12-8-5-9-13-23)33-29(37)26(18-24-19-30-21-31-24)34-42(38,39)16-14-22-10-6-4-7-11-22/h4,6-7,10-11,19,21,23,25-28,32,34-36H,2-3,5,8-9,12-18,20H2,1H3,(H,30,31)(H,33,37)/t25-,26-,27-,28+/m0/s1
  • InChiKey: HMLCCPLOZFQABP-LAJGZZDBSA-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
Homo sapiens renin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax aspartyl proteinase, putative 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
Toxoplasma gondii aspartyl proteinase (eimepsin), 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
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin 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
Schistosoma mansoni cathepsin D (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
Theileria parva pepsinogen, 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
Neospora caninum Pepsinogen A1, related 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 VI 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
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
Plasmodium knowlesi aspartyl protease, 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
Plasmodium falciparum plasmepsin I 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 plasmepsin IV, 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 japonicum Cathepsin D precursor, putative 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
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 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
Loa Loa (eye worm) hypothetical 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
Toxoplasma gondii aspartyl protease ASP1 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
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
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Brugia malayi hypothetical protein 0.0044 0 0.5
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.0025 0.5
Onchocerca volvulus 0.0044 0 0.5
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.0025 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.58 1 1
Treponema pallidum licC protein (licC) 0.098 0.1626 0.5
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.098 0.1626 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.58 1 0.5
Brugia malayi sulfakinin receptor protein 0.0044 0 0.5
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.58 1 1
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0225 1
Onchocerca volvulus 0.0044 0 0.5
Plasmodium falciparum plasmepsin IV 0.0059 0.0025 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0044 0 0.5
Brugia malayi neuropeptide F receptor 0.0044 0 0.5
Brugia malayi hypothetical protein 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Brugia malayi ORL1-like opioid receptor 0.0044 0 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0225 1
Onchocerca volvulus 0.0044 0 0.5
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Brugia malayi putative neuropeptide receptor 0.0044 0 0.5
Brugia malayi hypothetical protein 0.0044 0 0.5
Brugia malayi hypothetical protein 0.0044 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.0025 0.1123
Brugia malayi Dopamine receptor protein 1 0.0044 0 0.5
Brugia malayi RE15519p 0.0044 0 0.5
Brugia malayi larval opioid receptor 0.0044 0 0.5
Brugia malayi G protein-coupled receptor F59B2.13 0.0044 0 0.5
Plasmodium vivax plasmepsin IV, putative 0.0059 0.0025 0.5
Brugia malayi Melatonin receptor type 1A 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.0025 1
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0044 0 0.5
Brugia malayi hypothetical protein 0.0044 0 0.5
Brugia malayi hypothetical protein 0.0044 0 0.5
Brugia malayi G protein-coupled receptor 0.0044 0 0.5
Brugia malayi hypothetical protein 0.0044 0 0.5
Brugia malayi follicle stimulating hormone receptor 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.0025 1
Onchocerca volvulus 0.0044 0 0.5
Brugia malayi Serotonin receptor 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Brugia malayi hypothetical protein 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Brugia malayi Tachykinin-like peptides receptor 99D 0.0044 0 0.5
Brugia malayi hypothetical protein 0.0044 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0044 0 0.5
Brugia malayi G-protein coupled receptor 0.0044 0 0.5
Brugia malayi neuropeptide F receptor 0.0044 0 0.5
Brugia malayi GnHR receptor homolog 0.0044 0 0.5
Plasmodium falciparum plasmepsin VI 0.0059 0.0025 0.5
Onchocerca volvulus 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Brugia malayi G-protein coupled receptor 0.0044 0 0.5
Brugia malayi Dopamine receptor protein 2 0.0044 0 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.0025 1
Brugia malayi Dopamine receptor 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Brugia malayi AKH receptor 0.0044 0 0.5
Plasmodium falciparum plasmepsin I 0.0059 0.0025 0.5
Brugia malayi Serotonin receptor 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Plasmodium falciparum plasmepsin II 0.0059 0.0025 0.5
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0044 0 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.0025 0.5
Brugia malayi hypothetical protein 0.0044 0 0.5
Brugia malayi putative neuropeptide receptor NPR1 0.0044 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 240 nM The compound was tested for its inhibitory activity against human renal renin at pH 7 ChEMBL. No reference
IC50 (binding) = 240 nM The compound was tested for its inhibitory activity against human renal renin at pH 7 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.
 
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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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