Detailed information for compound 501884

Basic information

Technical information
  • TDR Targets ID: 501884
  • Name: (2S,3S,4aR,6S,7S,8aR)-3,7-dibromo-6-ethyl-2-[ (Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octah ydropyrano[3,2-b]pyran
  • MW: 392.126 | Formula: C15H20Br2O2
  • H donors: 0 H acceptors: 0 LogP: 4.22 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#C/C=C\C[C@@H]1O[C@@H]2C[C@H](Br)[C@@H](O[C@@H]2C[C@@H]1Br)CC
  • InChi: 1S/C15H20Br2O2/c1-3-5-6-7-13-11(17)9-14-15(19-13)8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11-,12-,13-,14+,15+/m0/s1
  • InChiKey: ONEBNODSYJNGPV-OXXOWAFVSA-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
Trypanosoma cruzi hypothetical protein, conserved 0.0076 0.1087 0.4116
Echinococcus multilocularis thyroid hormone receptor alpha 0.0141 0.2509 1
Brugia malayi follicle stimulating hormone receptor 0.0267 0.5255 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0123 0.2117 0.8614
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0124 0.2137 1
Echinococcus multilocularis chromobox protein 1 0.0093 0.145 0.5779
Onchocerca volvulus 0.0076 0.1087 0.1738
Trichomonas vaginalis chromobox protein, putative 0.0093 0.145 0.2553
Mycobacterium ulcerans 6-phosphofructokinase 0.0124 0.2137 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0076 0.1087 0.0853
Mycobacterium ulcerans lipase LipD 0.0076 0.1087 0.4116
Trichomonas vaginalis penicillin-binding protein, putative 0.0076 0.1087 0.1855
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0352 0.0444
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0123 0.2117 0.191
Loa Loa (eye worm) hypothetical protein 0.0035 0.0194 0.0069
Loa Loa (eye worm) hypothetical protein 0.0058 0.0688 0.1038
Echinococcus multilocularis inositol monophosphatase 1 0.0042 0.0352 0.1401
Echinococcus granulosus 6 phosphofructokinase 0.0124 0.2137 1
Mycobacterium tuberculosis Conserved protein 0.0076 0.1087 0.0853
Schistosoma mansoni thyroid hormone receptor 0.0141 0.2509 0.3471
Onchocerca volvulus 0.0076 0.1087 0.1738
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0034 0.0163 0.5
Loa Loa (eye worm) heterochromatin protein 1 0.0093 0.145 0.2533
Mycobacterium leprae conserved hypothetical protein 0.0076 0.1087 0.3847
Plasmodium vivax SET domain protein, putative 0.0034 0.0175 0.0131
Trichomonas vaginalis penicillin-binding protein, putative 0.0076 0.1087 0.1855
Mycobacterium tuberculosis Conserved protein 0.0076 0.1087 0.0853
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0352 0.0444
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0054 0.0609 0.0363
Mycobacterium ulcerans beta-lactamase 0.0076 0.1087 0.4116
Brugia malayi chromobox protein homolog 3 0.0058 0.0688 0.1264
Schistosoma mansoni multiple ankyrin repeats single kh domain protein 0.0103 0.1669 0.2222
Brugia malayi Cytochrome P450 family protein 0.0033 0.0159 0.0253
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.2083 0.9747
Brugia malayi beta-lactamase family protein 0.0076 0.1087 0.2026
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0076 0.1087 0.4116
Schistosoma mansoni inositol monophosphatase 0.0042 0.0352 0.0262
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0124 0.2137 0.1931
Mycobacterium tuberculosis Conserved protein 0.0076 0.1087 0.0853
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0076 0.1087 0.1819
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0058 0.0688 0.0962
Echinococcus multilocularis 6 phosphofructokinase 0.0124 0.2137 0.8519
Loa Loa (eye worm) thioredoxin reductase 0.0054 0.0609 0.0883
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0163 0.0082
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0123 0.2117 0.191
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0076 0.1087 0.2026
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0.0352 0.0444
Trichomonas vaginalis set domain proteins, putative 0.027 0.5327 1
Echinococcus multilocularis Ankyrin repeat domain containing protein 0.0103 0.1669 0.6652
Schistosoma mansoni 6-phosphofructokinase 0.0124 0.2137 0.2918
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0238 0.4611 0.8737
Echinococcus granulosus Ankyrin repeat domain containing protein 0.0103 0.1669 0.7808
Trichomonas vaginalis D-aminoacylase, putative 0.0076 0.1087 0.1855
Leishmania major hypothetical protein, conserved 0.0076 0.1087 0.4116
Onchocerca volvulus 0.0129 0.2236 0.3979
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0175 0.0699
Trypanosoma brucei trypanothione reductase 0.0054 0.0609 0.1442
Loa Loa (eye worm) hypothetical protein 0.0129 0.2236 0.4076
Mycobacterium tuberculosis Probable lipase LipE 0.0076 0.1087 0.0853
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0042 0.0352 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0123 0.2117 0.191
Echinococcus multilocularis chromobox protein 1 0.0093 0.145 0.5779
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0042 0.0352 0.0954
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0061 0.0762 0.1106
Mycobacterium tuberculosis Probable reductase 0.0123 0.2117 0.191
Schistosoma mansoni inositol monophosphatase 0.0042 0.0352 0.0262
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.2083 0.8304
Brugia malayi 6-phosphofructokinase 0.0124 0.2137 0.4036
Trichomonas vaginalis phosphofructokinase, putative 0.0124 0.2137 0.3874
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0175 0.0699
Loa Loa (eye worm) hypothetical protein 0.0076 0.1087 0.1819
Schistosoma mansoni thyroid hormone receptor 0.0141 0.2509 0.3471
Trichomonas vaginalis D-aminoacylase, putative 0.0076 0.1087 0.1855
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0124 0.2137 1
Schistosoma mansoni chromobox protein 0.0093 0.145 0.1896
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0175 0.082
Mycobacterium tuberculosis Probable oxidoreductase 0.0137 0.2416 0.2217
Trypanosoma cruzi trypanothione reductase, putative 0.0054 0.0609 0.1442
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0076 0.1087 0.1355
Brugia malayi phosphofructokinase 0.0124 0.2137 0.4036
Mycobacterium ulcerans esterase/lipase LipP 0.0076 0.1087 0.4116
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.006 0.0743 0.0844
Schistosoma mansoni 6-phosphofructokinase 0.0124 0.2137 0.2918
Mycobacterium tuberculosis Probable lipase LipD 0.0076 0.1087 0.0853
Loa Loa (eye worm) 6-phosphofructokinase 0.0124 0.2137 0.3882
Mycobacterium tuberculosis Probable esterase LipL 0.0076 0.1087 0.0853
Loa Loa (eye worm) beta-lactamase 0.0076 0.1087 0.1819
Trypanosoma cruzi hypothetical protein, conserved 0.0076 0.1087 0.4116
Echinococcus granulosus chromobox protein 1 0.0093 0.145 0.6784
Trichomonas vaginalis D-aminoacylase, putative 0.0076 0.1087 0.1855
Trichomonas vaginalis chromobox protein, putative 0.0093 0.145 0.2553
Brugia malayi glutathione reductase 0.0054 0.0609 0.1113
Leishmania major trypanothione reductase 0.0054 0.0609 0.1442
Brugia malayi Thioredoxin reductase 0.0054 0.0609 0.1113
Brugia malayi Pre-SET motif family protein 0.0034 0.0175 0.0283
Mycobacterium tuberculosis Probable hydrolase 0.0076 0.1087 0.0853
Loa Loa (eye worm) inositol-1 0.0042 0.0352 0.0377
Toxoplasma gondii ABC1 family protein 0.0076 0.1087 1
Brugia malayi M-phase phosphoprotein, mpp8 0.0129 0.2236 0.4226
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0163 0.0082
Toxoplasma gondii thioredoxin reductase 0.0054 0.0609 0.4829
Entamoeba histolytica phosphofructokinase, putative 0.0124 0.2137 1
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0124 0.2137 1
Trichomonas vaginalis chromobox protein, putative 0.0061 0.0762 0.1232
Brugia malayi beta-lactamase family protein 0.0076 0.1087 0.2026
Loa Loa (eye worm) 6-phosphofructokinase 0.0124 0.2137 0.3882
Onchocerca volvulus 0.0129 0.2236 0.3979
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0343 0.6898 1
Trichomonas vaginalis conserved hypothetical protein 0.0058 0.0688 0.109
Onchocerca volvulus 0.0076 0.1087 0.1738
Mycobacterium leprae Probable lipase LipE 0.0076 0.1087 0.3847
Plasmodium falciparum thioredoxin reductase 0.0054 0.0609 1
Trichomonas vaginalis chromobox protein, putative 0.0061 0.0762 0.1232
Plasmodium falciparum glutathione reductase 0.0054 0.0609 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0076 0.1087 0.1355
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0123 0.2117 0.191
Mycobacterium tuberculosis Probable dehydrogenase 0.0123 0.2117 0.191
Schistosoma mansoni hypothetical protein 0.0122 0.2083 0.2838
Brugia malayi Pre-SET motif family protein 0.0238 0.4611 0.8769
Brugia malayi beta-lactamase 0.0076 0.1087 0.2026
Trichomonas vaginalis esterase, putative 0.0076 0.1087 0.1855
Loa Loa (eye worm) glutathione reductase 0.0054 0.0609 0.0883
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0137 0.2416 1
Echinococcus granulosus inositol monophosphatase 1 0.0042 0.0352 0.1645
Trichomonas vaginalis phosphofructokinase, putative 0.0124 0.2137 0.3874
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0137 0.2416 0.2217
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0034 0.0163 0.5
Mycobacterium ulcerans hypothetical protein 0.0076 0.1087 0.4116
Loa Loa (eye worm) hypothetical protein 0.0076 0.1087 0.1819
Brugia malayi 6-phosphofructokinase 0.0124 0.2137 0.4036
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0163 0.0082
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0124 0.2137 0.871
Entamoeba histolytica phosphofructokinase, putative 0.0124 0.2137 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0042 0.0352 0.204
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0163 0.0082
Loa Loa (eye worm) hypothetical protein 0.0034 0.0175 0.0031
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0076 0.1087 0.0853
Trypanosoma brucei hypothetical protein, conserved 0.0076 0.1087 0.4116
Echinococcus multilocularis beta LACTamase domain containing family member 0.0076 0.1087 0.4331
Echinococcus granulosus thioredoxin glutathione reductase 0.0054 0.0609 0.285
Brugia malayi Inositol-1 0.0042 0.0352 0.062
Echinococcus multilocularis thioredoxin glutathione reductase 0.0054 0.0609 0.2428
Onchocerca volvulus 0.006 0.0743 0.1069
Loa Loa (eye worm) phosphofructokinase 0.0124 0.2137 0.3882
Loa Loa (eye worm) hypothetical protein 0.0076 0.1087 0.1819
Brugia malayi Heterochromatin protein 1 0.0093 0.145 0.2721
Loa Loa (eye worm) hypothetical protein 0.0076 0.1087 0.1819
Plasmodium vivax glutathione reductase, putative 0.0054 0.0609 0.4829
Echinococcus granulosus chromobox protein 1 0.0093 0.145 0.6784
Loa Loa (eye worm) hypothetical protein 0.0076 0.1087 0.1819
Plasmodium vivax hypothetical protein, conserved 0.0076 0.1087 1
Brugia malayi hypothetical protein 0.0129 0.2236 0.4226
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0267 0.5255 1
Leishmania major ATP-dependent phosphofructokinase 0.0124 0.2137 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0137 0.2416 0.2217
Trichomonas vaginalis phosphofructokinase, putative 0.0124 0.2137 0.3874
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0163 0.0082
Trichomonas vaginalis conserved hypothetical protein 0.0058 0.0688 0.109
Entamoeba histolytica phosphofructokinase, putative 0.0124 0.2137 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.1087 0.1819
Onchocerca volvulus 0.027 0.5327 1
Plasmodium vivax thioredoxin reductase, putative 0.0054 0.0609 0.4829
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0148 0.0692
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0034 0.0163 0.0082
Schistosoma mansoni chromobox protein 0.0093 0.145 0.1896
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0163 0.0082
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0076 0.1087 0.0853
Echinococcus granulosus beta LACTamase domain containing family member 0.0076 0.1087 0.5084
Schistosoma mansoni multiple ankyrin repeats single kh domain protein 0.0103 0.1669 0.2222
Loa Loa (eye worm) hypothetical protein 0.0129 0.2236 0.4076
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0175 0.0131
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0034 0.0163 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0124 0.2137 0.3874

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 ug ml-1 Cytotoxicity against human A549 cells ChEMBL. 17711344
IC50 (functional) > 10 ug ml-1 Cytotoxicity against human A549 cells ChEMBL. 17711344

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17711344

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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