Detailed information for compound 1796514

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.593 | Formula: C29H35NO3
  • H donors: 0 H acceptors: 1 LogP: 6.94 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccc(cc1)/C=C/C(=O)c1ccc(c2c1OC(C)(C)C=C2)OCC=C(C)C)CC
  • InChi: 1S/C29H35NO3/c1-7-30(8-2)23-12-9-22(10-13-23)11-15-26(31)24-14-16-27(32-20-18-21(3)4)25-17-19-29(5,6)33-28(24)25/h9-19H,7-8,20H2,1-6H3/b15-11+
  • InChiKey: XHQSXDWVFIQQFJ-RVDMUPIBSA-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
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0109 0.2834 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0294 0.0011
Mycobacterium ulcerans 6-phosphofructokinase 0.0109 0.2834 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0112 0.2941 0.8837
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2834 1
Schistosoma mansoni SWI/SNF complex-related 0.0027 0.0294 0.0321
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.0993 0.073
Mycobacterium tuberculosis Probable oxidoreductase 0.0125 0.3327 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.0993 0.2985
Leishmania major UDP-galactopyranose mutase 0.0064 0.1446 0.5101
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0314 0.9179 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0314 0.9179 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0064 0.1446 0.1575
Toxoplasma gondii SWIRM domain-containing protein 0.0027 0.0294 0.2036
Toxoplasma gondii histone lysine-specific demethylase 0.0064 0.1446 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.1446 0.1196
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0381 0.1345
Plasmodium vivax glutathione reductase, putative 0.0049 0.0993 0.6871
Loa Loa (eye worm) hypothetical protein 0.0314 0.9179 0.9155
Toxoplasma gondii thioredoxin reductase 0.0049 0.0993 0.6871
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0064 0.1446 0.1575
Plasmodium falciparum glutathione reductase 0.0049 0.0993 0.6871
Echinococcus multilocularis 0.0064 0.1446 0.1575
Onchocerca volvulus 0.034 1 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2834 1
Plasmodium vivax hypothetical protein, conserved 0.0064 0.1446 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0064 0.1446 1
Brugia malayi 6-phosphofructokinase 0.0109 0.2834 0.2834
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.0993 0.1082
Echinococcus multilocularis protoporphyrinogen oxidase 0.0064 0.1446 0.1575
Trypanosoma cruzi UDP-galactopyranose mutase 0.0064 0.1446 0.5101
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0294 0.1039
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0284 0.1001
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0284 0.1001
Trypanosoma brucei trypanothione reductase 0.0049 0.0993 0.3505
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0029 0.0381 0.1345
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.0381 0.2637
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0125 0.3327 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0064 0.1446 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0112 0.2941 0.8837
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0064 0.1446 0.5101
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0294 0.1039
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0381 0.1345
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0112 0.2941 0.8837
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0109 0.2834 0.7377
Leishmania major trypanothione reductase 0.0049 0.0993 0.3505
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0381 0.1345
Brugia malayi SWIRM domain containing protein 0.0027 0.0294 0.0294
Mycobacterium tuberculosis Probable reductase 0.0112 0.2941 0.8837
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.3311 0.3116
Leishmania major ATP-dependent phosphofructokinase 0.0109 0.2834 1
Loa Loa (eye worm) phosphofructokinase 0.0109 0.2834 0.2625
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0029 0.0381 0.0342
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0064 0.1446 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0109 0.2834 0.2625
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0109 0.2834 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.0381 0.2637
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0125 0.3327 1
Brugia malayi phosphofructokinase 0.0109 0.2834 0.2834
Toxoplasma gondii phosphofructokinase PFKII 0.0029 0.0381 0.2637
Toxoplasma gondii 6-phosphofructokinase 0.0029 0.0381 0.2637
Brugia malayi Thioredoxin reductase 0.0049 0.0993 0.0993
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2834 1
Brugia malayi 6-phosphofructokinase 0.0109 0.2834 0.2834
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.0993 0.1082
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0381 0.1345
Leishmania major hypothetical protein, conserved 0.0026 0.0284 0.1001
Chlamydia trachomatis protoporphyrinogen oxidase 0.0064 0.1446 1
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.2834 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0029 0.0381 0.1345
Mycobacterium ulcerans dehydrogenase 0.0064 0.1446 0.5101
Brugia malayi MH2 domain containing protein 0.0124 0.3311 0.3311
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0112 0.2941 0.7944
Echinococcus granulosus SWI:SNF complex subunit SMARCC2 0.0027 0.0294 0.0321
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.0381 0.2637
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0029 0.0381 1
Giardia lamblia hypothetical protein 0.0027 0.0294 0.7721
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0284 0.1962
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0112 0.2941 0.8837
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0381 0.1345
Mycobacterium tuberculosis Probable dehydrogenase 0.0112 0.2941 0.8837
Mycobacterium ulcerans oxidoreductase 0.0064 0.1446 0.5101
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0029 0.0381 0.2637
Schistosoma mansoni amine oxidase 0.0064 0.1446 0.1575
Plasmodium falciparum protoporphyrinogen oxidase 0.0064 0.1446 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0064 0.1446 0.5101
Mycobacterium tuberculosis Possible oxidoreductase 0.0064 0.1446 0.4344
Brugia malayi hypothetical protein 0.0026 0.0284 0.0284
Echinococcus multilocularis SWI:SNF complex subunit SMARCC2 0.0027 0.0294 0.0321
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.2834 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0284 0.1962
Trypanosoma cruzi UDP-galactopyranose mutase 0.0064 0.1446 0.5101
Loa Loa (eye worm) hypothetical protein 0.034 1 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0064 0.1446 1
Loa Loa (eye worm) glutathione reductase 0.0049 0.0993 0.073
Loa Loa (eye worm) 6-phosphofructokinase 0.0109 0.2834 0.2625
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0381 0.1345
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0284 0.1001
Brugia malayi amine oxidase, flavin-containing family protein 0.009 0.2267 0.2267
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0109 0.2834 0.8517
Loa Loa (eye worm) hypothetical protein 0.0314 0.9179 0.9155
Mycobacterium ulcerans monoamine oxidase 0.0064 0.1446 0.5101
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0064 0.1446 0.5101
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.0381 0.2637
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.0381 0.2637
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.0381 0.2637
Brugia malayi glutathione reductase 0.0049 0.0993 0.0993
Plasmodium falciparum thioredoxin reductase 0.0049 0.0993 0.6871
Echinococcus granulosus 6 phosphofructokinase 0.0109 0.2834 0.3087
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2834 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.1446 0.1196
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0064 0.1446 1
Plasmodium vivax hypothetical protein, conserved 0.0064 0.1446 1
Echinococcus multilocularis 6 phosphofructokinase 0.0109 0.2834 0.3087
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0284 0.1962
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0125 0.3327 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0284 0.1962
Schistosoma mansoni amine oxidase 0.0064 0.1446 0.1575
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.0993 0.3505
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.0993 0.6871
Brugia malayi hypothetical protein 0.0064 0.1446 0.1446
Mycobacterium tuberculosis Conserved hypothetical protein 0.0064 0.1446 0.4344
Schistosoma mansoni 6-phosphofructokinase 0.0109 0.2834 0.3087
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0109 0.2834 1
Schistosoma mansoni 6-phosphofructokinase 0.0109 0.2834 0.3087
Loa Loa (eye worm) hypothetical protein 0.009 0.2267 0.2041
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0314 0.9179 1
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.2834 1
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.3311 0.3116

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Antiproliferative activity against human K562 cells after 24 to 72 hrs by MTT assay ChEMBL. 23993668

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23993668

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

No literature references available for this target.

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