Detailed information for compound 1846912

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 539.706 | Formula: C31H45N3O5
  • H donors: 4 H acceptors: 4 LogP: 5.46 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@H]([C@@H](CCc1ccccc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C)C
  • InChi: 1S/C31H45N3O5/c1-21(2)19-25(27(35)18-17-23-13-9-7-10-14-23)33-28(36)22(3)32-29(37)26(20-24-15-11-8-12-16-24)34-30(38)39-31(4,5)6/h7-16,21-22,25-27,35H,17-20H2,1-6H3,(H,32,37)(H,33,36)(H,34,38)/t22-,25+,26-,27+/m0/s1
  • InChiKey: BMAQDUHKRYZROC-VCWDAVCJSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni cpg binding protein 0.003 0.019 0.0595
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0029 0.005
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0029 0.0013
Schistosoma mansoni nuclear hormone receptor 0.001 0.0029 0.005
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0029 0.0003
Echinococcus granulosus transmembrane protease serine 3 0.038 0.2971 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0191 0.0554
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1264 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.038 0.2971 1
Schistosoma mansoni cercarial elastase (S01 family) 0.038 0.2971 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0191 0.0593
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.001 0.0028 0.015
Trichomonas vaginalis pc-MYB2, putative 0.001 0.0027 0.0148
Loa Loa (eye worm) hypothetical protein 0.038 0.2971 1
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0029 0.005
Loa Loa (eye worm) hypothetical protein 0.038 0.2971 1
Plasmodium vivax SET domain protein, putative 0.003 0.0191 0.7027
Mycobacterium tuberculosis Probable reductase 0.0086 0.0635 0.0819
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1264 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0029 0.005
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0029 0.005
Toxoplasma gondii thioredoxin reductase 0.0038 0.0249 0.0805
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0.0027 0.5
Echinococcus granulosus enteropeptidase 0.038 0.2971 1
Echinococcus multilocularis glycoprotein Antigen 5 0.038 0.2971 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0029 0.005
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0149 0.4894
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0027 0.0007
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0191 0.0598
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0029 0.005
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.038 0.2971 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0013 0.0053 0.0131
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0149 0.4894
Brugia malayi Pre-SET motif family protein 0.003 0.0191 0.0563
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0.0027 0.5
Schistosoma mansoni hypothetical protein 0.0011 0.0038 0.0083
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0177 0.0552
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.0249 1
Schistosoma mansoni hypothetical protein 0.038 0.2971 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0029 0.0003
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0013 0.0053 0.0131
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0029 0.005
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0356 0.2782 0.2744
Trichomonas vaginalis mercuric reductase, putative 0.0013 0.0053 0.0286
Brugia malayi glutathione reductase 0.0038 0.0249 0.0761
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0086 0.0635 0.0819
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0013 0.0053 0.0091
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0029 0.0013
Onchocerca volvulus 0.038 0.2971 1
Echinococcus granulosus Mastin 0.038 0.2971 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.001 0.0028 0.015
Trichomonas vaginalis MYB, putative 0.001 0.0028 0.015
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0029 0.0013
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.038 0.2971 1
Plasmodium falciparum thioredoxin reductase 0.0038 0.0249 1
Plasmodium falciparum glutathione reductase 0.0038 0.0249 1
Schistosoma mansoni cercarial elastase (S01 family) 0.038 0.2971 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0029 0.005
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0086 0.0635 0.0819
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0191 0.0598
Loa Loa (eye worm) hypothetical protein 0.038 0.2971 1
Schistosoma mansoni cercarial elastase (S01 family) 0.038 0.2971 1
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0908 0.7166 1
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0356 0.2782 0.3287
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0356 0.2782 1
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.0249 0.0753
Echinococcus multilocularis enteropeptidase 0.038 0.2971 1
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0029 0.005
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.001 0.0027 0.0148
Schistosoma mansoni cercarial elastase (S01 family) 0.038 0.2971 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0191 0.0598
Trichomonas vaginalis set domain proteins, putative 0.0238 0.1838 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0096 0.0711 0.0117
Brugia malayi nuclear hormone receptor 0.001 0.0029 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0029 0.0013
Brugia malayi Thioredoxin reductase 0.0038 0.0249 0.0761
Brugia malayi Trypsin family protein 0.038 0.2971 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0029 0.005
Trichomonas vaginalis pc-MYB2, putative 0.001 0.0027 0.0148
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0149 0.4894
Echinococcus granulosus FTZ F1 alpha 0.001 0.0029 0.005
Loa Loa (eye worm) hypothetical protein 0.001 0.0029 0.0003
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.038 0.2971 1
Schistosoma mansoni cercarial elastase (S01 family) 0.038 0.2971 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0908 0.7166 1
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0029 0.0013
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0149 0.4894
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0191 0.0598
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0029 0.0013
Schistosoma mansoni cpg binding protein 0.003 0.019 0.0595
Onchocerca volvulus 0.0238 0.1838 0.6149
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0029 0.0013
Onchocerca volvulus 0.038 0.2971 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0029 0.005
Trichomonas vaginalis C-MYB, putative 0.001 0.0027 0.0148
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.001 0.0027 0.0148
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0029 0.0013
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.038 0.2971 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0442 0.1447
Echinococcus granulosus cpg binding protein 0.003 0.019 0.0595
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0038 0.0083
Loa Loa (eye worm) hypothetical protein 0.001 0.0029 0.0003
Trichomonas vaginalis C-MYB, putative 0.001 0.0027 0.0148
Trichomonas vaginalis MYB72, putative 0.001 0.0027 0.0148
Schistosoma mansoni coup transcription factor 0.001 0.0029 0.005
Schistosoma mansoni thyroid hormone receptor 0.001 0.0029 0.005
Echinococcus multilocularis cpg binding protein 0.003 0.019 0.0595
Mycobacterium tuberculosis Probable oxidoreductase 0.0096 0.0711 0.0926
Schistosoma mansoni cercarial elastase (S01 family) 0.038 0.2971 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.038 0.2971 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.038 0.2971 1
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0029 0.005
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0191 0.0598
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0096 0.0711 0.0926
Onchocerca volvulus 0.038 0.2971 1
Loa Loa (eye worm) hypothetical protein 0.038 0.2971 1
Onchocerca volvulus 0.0029 0.0177 0.0503
Loa Loa (eye worm) hypothetical protein 0.001 0.0029 0.0003
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.001 0.0027 0.0148
Onchocerca volvulus 0.038 0.2971 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0029 0.005
Leishmania major hypothetical protein, conserved 0.0025 0.0149 0.4894
Giardia lamblia NADH oxidase lateral transfer candidate 0.0013 0.0053 1
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1264 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.1609 0.5373
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0038 0.0083
Loa Loa (eye worm) trypsin family protein 0.038 0.2971 1
Brugia malayi Pre-SET motif family protein 0.0209 0.1609 0.5377
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0013 0.0053 0.0131
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0029 0.0003
Brugia malayi Trypsin family protein 0.038 0.2971 1
Schistosoma mansoni hypothetical protein 0.038 0.2971 1
Trichomonas vaginalis MYB3r3, putative 0.001 0.0027 0.0148
Toxoplasma gondii NADPH-glutathione reductase 0.0013 0.0053 0.0091
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0029 0.005
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0029 0.005
Schistosoma mansoni cercarial elastase (S01 family) 0.038 0.2971 1
Mycobacterium ulcerans hypothetical protein 0.038 0.2971 0.2934
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0029 0.0013
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0029 0.0003
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0191 0.0598
Brugia malayi hypothetical protein 0.0016 0.0078 0.0179
Plasmodium vivax glutathione reductase, putative 0.0038 0.0249 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.0253 0.081
Onchocerca volvulus 0.038 0.2971 1
Echinococcus multilocularis Mastin 0.038 0.2971 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0086 0.0635 0.0819
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0177 0.0506
Loa Loa (eye worm) hypothetical protein 0.038 0.2971 1
Brugia malayi CXXC zinc finger family protein 0.0029 0.0177 0.0516
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.038 0.2971 1
Schistosoma mansoni thyroid hormone receptor 0.001 0.0029 0.005
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0029 0.005
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0029 0.0013
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0149 0.4894
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.038 0.2971 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0149 0.0411
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.001 0.0027 0.0148
Mycobacterium tuberculosis Probable dehydrogenase 0.0086 0.0635 0.0819
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.001 0.0027 0.0148
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0029 0.0003
Schistosoma mansoni cercarial elastase (S01 family) 0.038 0.2971 1
Loa Loa (eye worm) hypothetical protein 0.038 0.2971 1
Trichomonas vaginalis glutathione reductase, putative 0.0013 0.0053 0.0286
Loa Loa (eye worm) hypothetical protein 0.038 0.2971 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0029 0.005
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0.0027 0.5
Brugia malayi hypothetical protein 0.0025 0.0149 0.0421
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0029 0.0003
Schistosoma mansoni cercarial elastase (S01 family) 0.038 0.2971 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0029 0.0013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0029 0.0003
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0029 0.005
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0029 0.005
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.038 0.2971 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0029 0.0013
Echinococcus multilocularis transmembrane protease serine 3 0.038 0.2971 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0029 0.0013
Schistosoma mansoni cercarial elastase (S01 family) 0.038 0.2971 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0029 0.0013
Brugia malayi Trypsin family protein 0.038 0.2971 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0028 0.0047
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0029 0.0003
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0149 0.4894
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.0253 0.081
Trypanosoma brucei trypanothione reductase 0.0038 0.0249 1
Onchocerca volvulus 0.038 0.2971 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0029 0.0003
Leishmania major trypanothione reductase 0.0038 0.0249 1
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.038 0.2971 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0029 0.0013
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0191 0.0598
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0013 0.0053 0.0094
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0029 0.005
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.0249 1
Brugia malayi Trypsin-like protease protein 5 0.038 0.2971 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0029 0.005
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0029 0.0013
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0029 0.005
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0029 0.005
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0149 0.044
Loa Loa (eye worm) hypothetical protein 0.001 0.0029 0.0003
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0029 0.005
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.038 0.2971 1
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0.0027 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0029 0.005
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0028 0.0047
Loa Loa (eye worm) hypothetical protein 0.001 0.0029 0.0003
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0029 0.005
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.039 0.1316
Loa Loa (eye worm) hypothetical protein 0.001 0.0029 0.0003
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0086 0.0635 0.0819
Echinococcus granulosus glycoprotein Antigen 5 0.038 0.2971 1
Loa Loa (eye worm) glutathione reductase 0.0038 0.0249 0.0753
Schistosoma mansoni cpg binding protein 0.0029 0.0177 0.0551
Schistosoma mansoni cercarial elastase (S01 family) 0.038 0.2971 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.038 0.2971 1
Brugia malayi ecdysteroid receptor 0.001 0.0029 0.0013
Brugia malayi hypothetical protein 0.038 0.2971 1
Brugia malayi Trypsin family protein 0.038 0.2971 1
Brugia malayi steroid hormone receptor 0.001 0.0029 0.0013
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0038 0.0249 0.0276
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0.0027 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0096 0.0711 0.0926
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0029 0.0003
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.001 0.0027 0.0148
Brugia malayi nuclear receptor NHR-88 0.001 0.0029 0.0013
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0356 0.2782 0.2744
Onchocerca volvulus 0.003 0.0191 0.0551

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) % Inhibition of porcine pepsin ChEMBL. 3305946
Inhibition (binding) = 35 % The compound was tested for inhibition of human renal renin at the concentration of 10e-5 M (2:1 mixture of S:R diastereomers at the carbon bearing the hydroxyl group . ChEMBL. 3305946

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.

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