Detailed information for compound 149235

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 600.746 | Formula: C32H48N4O7
  • H donors: 5 H acceptors: 6 LogP: 3.67 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1NCCCC(=O)[C@@H]([C@@H](NC(=O)[C@H](CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC1CCCCC1)O
  • InChi: 1S/C32H48N4O7/c1-32(2,3)43-31(42)36-25(20-22-13-8-5-9-14-22)30(41)34-23-16-17-27(38)33-18-10-15-26(37)28(39)24(35-29(23)40)19-21-11-6-4-7-12-21/h5,8-9,13-14,21,23-25,28,39H,4,6-7,10-12,15-20H2,1-3H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)/t23-,24-,25-,28+/m0/s1
  • InChiKey: DYNAXOPFOQSIRV-HQQJGFCBSA-N  

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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei plasmepsin IV 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
Cryptosporidium hominis aspartyl protease precursor 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
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 falciparum plasmepsin VI 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 japonicum Cathepsin D precursor, 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
Theileria parva cathepsin E, putative 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 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 aspartyl protease, 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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) 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
Plasmodium knowlesi plasmepsin IV, putative 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
Babesia bovis eukaryotic aspartyl protease family protein 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
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 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 I 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 IV 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 japonicum ko:K01379 cathepsin D [EC3.4.23.5], 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
Neospora caninum Renin, related 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
Plasmodium vivax plasmepsin IV, putative 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
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.0979 0.466
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0008 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0113 0.0297
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0113 0.0297
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0206 0.3798 1
Brugia malayi hypothetical protein 0.0014 0.0113 0.0538
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0273 0.1299
Schistosoma mansoni 3-dehydroquinate synthase 0.0206 0.3798 1
Plasmodium falciparum plasmepsin III 0.0014 0.0113 0.1154
Plasmodium falciparum plasmepsin IV 0.0059 0.0979 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0082 0.1424 0.6778
Loa Loa (eye worm) hypothetical protein 0.0014 0.0113 0.0538
Brugia malayi glutaminase DH11.1 0.0117 0.2101 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.0979 0.466
Plasmodium falciparum plasmepsin I 0.0059 0.0979 1
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0014 0.0113 0.0113
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0026 0.0348 0.0917
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.0979 0.2578
Toxoplasma gondii aspartyl protease ASP3 0.0014 0.0113 0.0113
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.0979 0.0979
Plasmodium falciparum plasmepsin VII 0.0014 0.0113 0.1154
Mycobacterium ulcerans glutaminase 0.0117 0.2101 0.2101
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0082 0.1424 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0205 0.0975
Plasmodium falciparum plasmepsin V 0.0014 0.0113 0.1154
Trichomonas vaginalis glutaminase, putative 0.0117 0.2101 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0082 0.1424 1
Schistosoma mansoni carbonic anhydrase-related 0.0019 0.0205 0.0539
Schistosoma mansoni glutaminase 0.0117 0.2101 0.5532
Brugia malayi aspartic protease BmAsp-1, identical 0.0014 0.0113 0.0538
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0026 0.0348 0.2446
Schistosoma mansoni hypothetical protein 0.0019 0.0205 0.0539
Brugia malayi Eukaryotic aspartyl protease family protein 0.0014 0.0113 0.0538
Brugia malayi PAS domain containing protein 0.0022 0.0272 0.1293
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0026 0.0348 0.0533
Echinococcus granulosus carbonic anhydrase 0.0019 0.0205 0.1438
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0019 0.0205 0.0975
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0528 1 1
Mycobacterium ulcerans putative regulatory protein 0.0016 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0059 0.0979 0.466
Echinococcus granulosus carbonic anhydrase II 0.0082 0.1424 1
Brugia malayi Cytochrome P450 family protein 0.0022 0.0273 0.1299
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.3189 0.8398
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0113 0.0297
Brugia malayi bHLH-PAS transcription factor 0.0016 0.0161 0.0765
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0026 0.0348 0.0348
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0113 0.0297
Plasmodium falciparum plasmepsin IX 0.0014 0.0113 0.1154
Onchocerca volvulus 0.0016 0.0161 1
Schistosoma mansoni carbonic anhydrase 0.0019 0.0205 0.0539
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0024 0.0314 0.1496
Toxoplasma gondii hypothetical protein 0.0019 0.0205 0.0205
Brugia malayi hypothetical protein 0.0014 0.0113 0.0538
Echinococcus granulosus single minded 2 0.0016 0.0161 0.1129
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0082 0.1424 0.375
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.3189 0.8398
Toxoplasma gondii aspartyl protease 0.0014 0.0113 0.0113
Plasmodium falciparum plasmepsin X 0.0014 0.0113 0.1154
Plasmodium vivax aspartyl protease, putative 0.0014 0.0113 0.1154
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0113 0.0297
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.0206 0.3798 1
Brugia malayi hypothetical protein 0.0074 0.1277 0.6079
Schistosoma mansoni carbonic anhydrase-related 0.0019 0.0205 0.0539
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0348 0.6537 1
Loa Loa (eye worm) glutaminase 2 0.0117 0.2101 1
Plasmodium vivax plasmepsin V, putative 0.0014 0.0113 0.1154
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0026 0.0348 0.1658
Plasmodium vivax aspartyl proteinase, putative 0.0014 0.0113 0.1154
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0528 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.1277 0.6079
Echinococcus multilocularis carbonic anhydrase 0.0019 0.0205 0.0313
Plasmodium falciparum plasmepsin VIII, putative 0.0014 0.0113 0.1154
Plasmodium vivax aspartyl protease, putative 0.0014 0.0113 0.1154
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0113 0.0297
Plasmodium falciparum plasmepsin II 0.0059 0.0979 1
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0323 0.6047 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0113 0.0538
Echinococcus multilocularis carbonic anhydrase II 0.0082 0.1424 0.2178
Loa Loa (eye worm) hypothetical protein 0.0019 0.0205 0.0975
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0014 0.0113 0.0538
Loa Loa (eye worm) aspartyl protease 6 0.0014 0.0113 0.0538
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0019 0.0205 0.0975
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.0979 1
Plasmodium vivax aspartyl protease, putative 0.0014 0.0113 0.1154
Plasmodium falciparum carbonic anhydrase 0.0019 0.0205 0.2092
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0019 0.0205 0.0975
Echinococcus granulosus carbonic anhydrase 0.0019 0.0205 0.1438
Loa Loa (eye worm) carbonic anhydrase 3 0.0082 0.1424 0.6778
Echinococcus granulosus carbonic anhydrase 0.0019 0.0205 0.1438
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.0979 0.1498
Mycobacterium ulcerans 3-dehydroquinate synthase 0.0206 0.3798 0.3798
Schistosoma mansoni aryl hydrocarbon receptor 0.0022 0.0272 0.0715
Brugia malayi aspartic protease BmAsp-2, identical 0.0014 0.0113 0.0538
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0008 0 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0019 0.0205 0.0975
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0323 0.6047 1
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0528 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0113 0.0297
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0082 0.1424 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0205 0.0975
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0323 0.6047 0.3627
Brugia malayi Pepsin A precursor 0.0014 0.0113 0.0538
Leishmania major carbonic anhydrase-like protein 0.0082 0.1424 1
Plasmodium vivax plasmepsin IV, putative 0.0059 0.0979 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.0979 0.6876
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0026 0.0348 0.2446
Echinococcus multilocularis carbonic anhydrase 0.0019 0.0205 0.0313
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0082 0.1424 0.6778
Schistosoma mansoni memapsin-2 (A01 family) 0.0014 0.0113 0.0297
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0026 0.0348 0.0917
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0113 0.0297
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0082 0.1424 0.6778
Schistosoma mansoni single-minded 0.0022 0.0272 0.0715
Schistosoma mansoni carbonic anhydrase-related 0.0019 0.0205 0.0539
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.0979 0.0979
Loa Loa (eye worm) glutaminase 0.0117 0.2101 1
Echinococcus multilocularis transfer RNA-Lys 0.0016 0.0161 0.0246
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0019 0.0205 0.0975
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0019 0.0205 0.0975
Echinococcus multilocularis carbonic anhydrase 0.0019 0.0205 0.0313
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0026 0.0348 0.0348
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0082 0.1424 0.375
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0323 0.6047 0.6047
Brugia malayi hypoxia-induced factor 1 0.0069 0.1166 0.5551
Loa Loa (eye worm) hypoxia-induced factor 1 0.0069 0.1166 0.5551
Plasmodium falciparum plasmepsin VI 0.0059 0.0979 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 uM The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4. ChEMBL. 1895289
IC50 (binding) = 14 uM The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4. ChEMBL. 1895289

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

1 literature reference was collected for this gene.

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