Detailed information for compound 59444

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(NC(=O)C(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-/m1/s1
  • InChiKey: BMAQDUHKRYZROC-VWANLDOYSA-N  


Substructure search Similarity search

Network

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

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) ND 0 uM Inhibition of human renal renin at pH optimum 6.0 ChEMBL. 3305946
Inhibition (binding) ND 0 % 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.

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