Detailed information for compound 1014056

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.663 | Formula: C28H46O3
  • H donors: 2 H acceptors: 2 LogP: 7.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OO[C@H]1C=C2C[C@@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@H]1CC2)[C@@H](CC[C@@H](C(=C)C)CC)C)C
  • InChi: 1S/C28H46O3/c1-6-19(17(2)3)8-7-18(4)22-9-10-24-23(22)11-12-25-27(24)26(31-30)16-20-15-21(29)13-14-28(20,25)5/h16,18-19,21-27,29-30H,2,6-15H2,1,3-5H3/t18-,19+,21+,22-,23-,24-,25+,26+,27+,28+/m1/s1
  • InChiKey: LIIZITNTZHGGHB-HZOGWCCWSA-N  

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
Schistosoma mansoni hypothetical protein 0.0045 0.031 0.0255
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0877 0.9706 1
Entamoeba histolytica hypothetical protein 0.0026 0.0092 0.0202
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0034 0.0183 1
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0111 0.0401
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0096 0.0626
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.016 0.8081
Loa Loa (eye worm) galectin 0.0877 0.9706 1
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.1225 0.4275
Brugia malayi 6-phosphofructokinase 0.0126 0.1225 0.1262
Echinococcus granulosus snurportin 1 0.0343 0.367 0.374
Echinococcus granulosus 6 phosphofructokinase 0.0126 0.1225 0.1203
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.011 0.1036 0.7218
Schistosoma mansoni hypothetical protein 0.0045 0.031 0.0255
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0111 0.5572
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0096 0.0626
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0111 0.1055 0.1028
Echinococcus multilocularis 6 phosphofructokinase 0.0126 0.1225 0.1168
Brugia malayi CHE-14 protein 0.0047 0.0329 0.0339
Schistosoma mansoni hypothetical protein 0.0081 0.0717 0.0677
Echinococcus multilocularis protein patched 0.0047 0.0329 0.0266
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0173 0.0113
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0024 0.0065 0.2713
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0096 0.027
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0096 0.0099
Brugia malayi 6-phosphofructokinase 0.0126 0.1225 0.1262
Echinococcus multilocularis importin subunit beta 1 0.0032 0.016 0.0096
Entamoeba histolytica hypothetical protein 0.0081 0.0717 0.4849
Onchocerca volvulus Huntingtin homolog 0.0129 0.1254 0.1205
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0329 0.0975
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.1225 0.4275
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0341 0.0287
Loa Loa (eye worm) hypothetical protein 0.0033 0.0173 0.0158
Loa Loa (eye worm) hypothetical protein 0.0032 0.016 0.0144
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0047 0.0329 0.0319
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0034 0.0183 0.0437
Mycobacterium ulcerans 6-phosphofructokinase 0.0126 0.1225 1
Brugia malayi Pre-SET motif family protein 0.0232 0.2416 0.2489
Brugia malayi RNA, U transporter 1 0.0091 0.0829 0.0854
Echinococcus multilocularis snurportin 1 0.0343 0.367 0.3629
Onchocerca volvulus 0.0033 0.0173 0.008
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0183 0.0437
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0628 0.4858
Brugia malayi galectin 0.0877 0.9706 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0096 0.027
Echinococcus multilocularis microtubule associated protein 2 0.0768 0.848 0.847
Brugia malayi galectin 0.0877 0.9706 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0073 0.0628 0.0627
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0096 0.0626
Echinococcus granulosus sterol regulatory element binding protein 0.0047 0.0329 0.0274
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0096 0.0626
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0111 0.0401
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0341 0.0331
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0096 0.027
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0126 0.1225 1
Onchocerca volvulus 0.0493 0.537 0.5488
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0341 0.0279
Trichomonas vaginalis set domain proteins, putative 0.0264 0.2778 1
Leishmania major importin beta-1 subunit, putative 0.0026 0.0092 0.0234
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.0096 0.0232
Schistosoma mansoni importin beta-1 0.0032 0.016 0.0099
Loa Loa (eye worm) hypothetical protein 0.0129 0.1254 0.1274
Leishmania major hypothetical protein, conserved 0.0028 0.0111 0.0401
Loa Loa (eye worm) runx1 0.0062 0.0497 0.0492
Plasmodium vivax 6-phosphofructokinase, putative 0.0034 0.0183 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0096 0.0099
Echinococcus granulosus importin subunit beta 1 0.0032 0.016 0.0099
Toxoplasma gondii phosphofructokinase PFKII 0.0034 0.0183 1
Loa Loa (eye worm) hypothetical protein 0.0877 0.9706 1
Echinococcus granulosus geminin 0.0796 0.8801 0.9061
Entamoeba histolytica hypothetical protein 0.0081 0.0717 0.4849
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0183 0.0437
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0143 0.1411 1
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0111 0.3923
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0343 0.367 0.3769
Echinococcus granulosus Niemann Pick C1 protein 0.011 0.1036 0.1008
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0126 0.1225 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0073 0.0628 0.0647
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0092 0.0234
Echinococcus granulosus microtubule associated protein 2 0.0768 0.848 0.8728
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0628 0.4858
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0096 0.0626
Onchocerca volvulus Huntingtin homolog 0.0129 0.1254 0.1205
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0034 0.0183 1
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0126 0.1225 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0024 0.0065 0.2713
Loa Loa (eye worm) 6-phosphofructokinase 0.0126 0.1225 0.1243
Brugia malayi MH2 domain containing protein 0.0108 0.1015 0.1046
Entamoeba histolytica hypothetical protein 0.0081 0.0717 0.4849
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0173 0.916
Schistosoma mansoni 6-phosphofructokinase 0.0126 0.1225 0.1203
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0173 0.0113
Brugia malayi Pre-SET motif family protein 0.0033 0.0173 0.0178
Brugia malayi Importin beta-1 subunit 0.0032 0.016 0.0165
Brugia malayi hypothetical protein 0.0493 0.537 0.5533
Mycobacterium ulcerans hypothetical protein 0.0026 0.0096 0.0626
Brugia malayi Galactoside-binding lectin family protein 0.0877 0.9706 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0232 0.2416 0.2473
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0111 0.5572
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0081 0.0717 0.0657
Loa Loa (eye worm) hypothetical protein 0.0129 0.1254 0.1274
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0183 0.0437
Schistosoma mansoni lozenge 0.0062 0.0497 0.0448
Echinococcus multilocularis protein dispatched 1 0.0054 0.0404 0.0342
Echinococcus granulosus Niemann Pick C1 protein 0.0157 0.1568 0.1559
Schistosoma mansoni microtubule-associated protein tau 0.0768 0.848 0.8728
Schistosoma mansoni patched 1 0.0047 0.0329 0.0274
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0173 0.0113
Schistosoma mansoni hypothetical protein 0.0045 0.031 0.0255
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0341 0.0287
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0073 0.0628 0.0567
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0159 0.0098
Loa Loa (eye worm) hypothetical protein 0.0058 0.0449 0.0442
Onchocerca volvulus Galectin homolog 0.0877 0.9706 1
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0183 0.0437
Echinococcus granulosus transcription factor Dp 1 0.0043 0.0278 0.0222
Schistosoma mansoni 6-phosphofructokinase 0.0126 0.1225 0.1203
Loa Loa (eye worm) hypothetical protein 0.0493 0.537 0.5524
Echinococcus multilocularis expressed conserved protein 0.0103 0.0961 0.0902
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0096 0.0232
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.016 0.0826
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0143 0.1411 1
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0126 0.1225 1
Brugia malayi hypothetical protein 0.0081 0.0717 0.0739
Plasmodium vivax importin-beta 2, putative 0.0032 0.016 0.8601
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0111 0.0401
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0126 0.1225 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0034 0.0183 1
Brugia malayi Niemann-Pick C1 protein precursor 0.011 0.1036 0.1068
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0034 0.0183 1
Schistosoma mansoni hypothetical protein 0.0343 0.367 0.374
Loa Loa (eye worm) transcription factor SMAD2 0.0108 0.1015 0.1027
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0034 0.0183 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.002 0.01
Plasmodium vivax 6-phosphofructokinase, putative 0.0034 0.0183 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0081 0.0717 0.0677
Entamoeba histolytica hypothetical protein 0.0081 0.0717 0.4849
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0183 0.0437
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0096 0.0626
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0341 0.0352
Echinococcus multilocularis geminin 0.0796 0.8801 0.8793
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0341 0.0279
Leishmania major ATP-dependent phosphofructokinase 0.0126 0.1225 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0092 0.01
Loa Loa (eye worm) hypothetical protein 0.0877 0.9706 1
Entamoeba histolytica phosphofructokinase, putative 0.0126 0.1225 0.8617
Plasmodium falciparum importin beta, putative 0.0032 0.016 0.8601
Schistosoma mansoni hypothetical protein 0.0045 0.031 0.0255
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0173 0.0113
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0073 0.0628 0.0584
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.0065 0.0067
Echinococcus granulosus Protein patched homolog 1 0.0047 0.0329 0.0274
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0877 0.9706 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0073 0.0628 0.0584
Loa Loa (eye worm) phosphofructokinase 0.0126 0.1225 0.1243
Toxoplasma gondii 6-phosphofructokinase 0.0034 0.0183 1
Echinococcus multilocularis transcription factor Dp 1 0.0043 0.0278 0.0215
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0096 0.0232
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0628 0.4858
Schistosoma mansoni transcription factor LCR-F1 0.0081 0.0717 0.0677
Echinococcus granulosus Galectin carbohydrate recognition domain 0.0877 0.9706 1
Onchocerca volvulus 0.0264 0.2778 0.2791
Echinococcus multilocularis Galectin, carbohydrate recognition domain 0.0877 0.9706 0.9704
Loa Loa (eye worm) hypothetical protein 0.0877 0.9706 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0329 0.0319
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0073 0.0628 0.4186
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0341 0.0287
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.1225 0.4275
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0183 0.0437
Brugia malayi hypothetical protein 0.0028 0.0111 0.0114
Echinococcus multilocularis sterol regulatory element binding protein 0.0047 0.0329 0.0266
Loa Loa (eye worm) hypothetical protein 0.0493 0.537 0.5524
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0096 0.0626
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.016 0.0826
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0341 0.0287
Echinococcus multilocularis Protein lozenge 0.0062 0.0497 0.0435
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0092 0.01
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0096 0.0099
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0173 0.0113
Schistosoma mansoni galectin 0.0877 0.9706 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0173 0.0109
Brugia malayi Galactoside-binding lectin family protein 0.0877 0.9706 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0096 0.0078
Echinococcus multilocularis Niemann Pick C1 protein 0.0157 0.1568 0.1513
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0092 0.01
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0096 0.072
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0341 0.0287
Entamoeba histolytica phosphofructokinase, putative 0.0126 0.1225 0.8617
Plasmodium vivax SET domain protein, putative 0.0033 0.0173 0.9388
Loa Loa (eye worm) hypothetical protein 0.0143 0.1411 0.1435
Brugia malayi phosphofructokinase 0.0126 0.1225 0.1262
Entamoeba histolytica phosphofructokinase, putative 0.0126 0.1225 0.8617
Loa Loa (eye worm) hypothetical protein 0.0026 0.0096 0.0078
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0034 0.0183 1
Brugia malayi hypothetical protein 0.0129 0.1254 0.1292
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0073 0.0628 0.4858
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0111 0.5572
Echinococcus multilocularis Niemann Pick C1 protein 0.011 0.1036 0.0978
Echinococcus granulosus expressed conserved protein 0.0103 0.0961 0.093
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0096 0.072
Brugia malayi Galactoside-binding lectin family protein 0.0877 0.9706 1
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0024 0.0065 0.0046
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0173 0.0109
Schistosoma mansoni hypothetical protein 0.0796 0.8801 0.9061
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0877 0.9706 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0126 0.1225 0.1243
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0034 0.0183 0.0881
Loa Loa (eye worm) hypothetical protein 0.0026 0.0096 0.0078
Loa Loa (eye worm) galectin 0.0877 0.9706 1
Brugia malayi Galactoside-binding lectin family protein 0.0877 0.9706 1
Schistosoma mansoni hypothetical protein 0.0796 0.8801 0.9061
Loa Loa (eye worm) hypothetical protein 0.0028 0.0111 0.0094
Loa Loa (eye worm) MH2 domain-containing protein 0.0108 0.1015 0.1027
Onchocerca volvulus Galectin homolog 0.0877 0.9706 1
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.1225 0.4275
Loa Loa (eye worm) hypothetical protein 0.011 0.1036 0.1049

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.4 ug ml-1 Cytotoxicity against mouse P388 cells ChEMBL. 17618015
ED50 (functional) = 0.5 ug ml-1 Cytotoxicity against human A549 cells ChEMBL. 17618015
ED50 (functional) = 1 ug ml-1 Cytotoxicity against human KB cells ChEMBL. 17618015

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

No literature references available for this target.

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