Detailed information for compound 1003873

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1363.83 | Formula: C76H130O20
  • H donors: 8 H acceptors: 10 LogP: 10.2 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • SMILES: CO[C@H]1C[C@H](CC[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)/C=C/C(=C/C[C@H](O)C[C@@H]3C=CC[C@H](O3)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]([C@H](OC(=O)/C(=C/C[C@@H](C[C@H]3O[C@H](C[C@@H]([C@H]([C@H](C[C@H]([C@@H]2C)O)O)C)OC)CC=C3)O)/C)[C@H]([C@H]([C@H](CC[C@H]2C[C@H](OC)C[C@@H](O2)C)C)O)C)C)/C)C)O)C)O[C@H](C1)C
  • InChi: 1S/C76H130O20/c1-43-23-28-55(77)35-57-19-17-21-59(93-57)39-70(90-16)50(8)66(80)42-68(82)52(10)75(54(12)73(85)45(3)27-31-62-38-64(88-14)34-48(6)92-62)96-76(86)46(4)25-29-56(78)36-58-20-18-22-60(94-58)40-69(89-15)49(7)65(79)41-67(81)51(9)74(95-71(83)32-24-43)53(11)72(84)44(2)26-30-61-37-63(87-13)33-47(5)91-61/h17-20,23-25,32,44-45,47-70,72-75,77-82,84-85H,21-22,26-31,33-42H2,1-16H3/b32-24+,43-23+,46-25+/t44-,45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65-,66-,67+,68+,69-,70-,72-,73-,74-,75-/m0/s1
  • InChiKey: PBOKTYWXRURPFG-ZHYZYMJSSA-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
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0016 0.0039 0.003
Echinococcus granulosus SAM and MBT domain containing protein 0.0054 0.1105 0.1213
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0212 0.553 0.6122
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0654 0.411
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0023 0.025 0.0239
Brugia malayi Glycosyl hydrolases family 31 protein 0.0169 0.4351 0.4345
Leishmania major alpha glucosidase II subunit, putative 0.0038 0.0654 0.0911
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.0309 0.033
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0654 0.411
Schistosoma mansoni aldehyde dehydrogenase 0.0267 0.7072 0.7833
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0107 0.2587 0.2857
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0483 0.0668
Mycobacterium leprae PROBABLE ALDEHYDE DEHYDROGENASE (NAD+) DEPENDENT 0.0015 0.0011 0.5
Schistosoma mansoni lamin 0.0029 0.041 0.0443
Entamoeba histolytica Ran family GTPase 0.0023 0.025 0.3711
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.025 0.2079
Wolbachia endosymbiont of Brugia malayi bifunctional proline dehydrogenase/pyrroline-5-carboxylate dehydrogenase 0.0015 0.0011 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.1313 0.1303
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0654 0.411
Loa Loa (eye worm) mbt repeat family protein 0.0054 0.1105 0.1095
Schistosoma mansoni importin beta-1 0.0031 0.0483 0.0523
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0016 0.0039 0.003
Echinococcus multilocularis snurportin 1 0.0336 0.9026 1
Onchocerca volvulus 0.0054 0.1105 0.468
Echinococcus granulosus GTP binding nuclear protein Ran 0.0023 0.025 0.0265
Loa Loa (eye worm) hypothetical protein 0.0056 0.1159 0.1149
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0015 0.0023 0.0013
Schistosoma mansoni cpg binding protein 0.0067 0.1466 0.1614
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0654 0.0713
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.2321 0.2562
Schistosoma mansoni smad1 5 8 and 0.0025 0.0309 0.033
Brugia malayi F/Y-rich N-terminus family protein 0.0019 0.0139 0.0128
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0309 0.033
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0019 0.0146 0.015
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0309 0.033
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0023 0.025 0.2079
Schistosoma mansoni smad1 5 8 and 0.0025 0.0309 0.033
Brugia malayi mbt repeat family protein 0.0054 0.1105 0.1095
Brugia malayi intermediate filament protein 0.0029 0.041 0.0399
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0267 0.7072 0.7833
Echinococcus granulosus lamin 0.0029 0.041 0.0443
Schistosoma mansoni hypothetical protein 0.0326 0.8748 0.9692
Echinococcus granulosus mixed lineage leukemia protein mll 0.0016 0.0039 0.003
Schistosoma mansoni intermediate filament proteins 0.0029 0.041 0.0443
Schistosoma mansoni smad1 5 8 and 0.0025 0.0309 0.033
Schistosoma mansoni lamin 0.0029 0.041 0.0443
Brugia malayi MH1 domain containing protein 0.0025 0.0309 0.0298
Trypanosoma brucei PAB1-binding protein , putative 0.0056 0.1159 1
Onchocerca volvulus 0.0063 0.1365 0.5795
Brugia malayi hypothetical protein 0.0036 0.0606 0.0596
Mycobacterium ulcerans aldehyde dehydrogenase 0.0267 0.7072 1
Schistosoma mansoni Smad4 0.0025 0.0309 0.033
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.2321 0.2562
Schistosoma mansoni hypothetical protein 0.0025 0.0299 0.032
Trypanosoma cruzi PAB1-binding protein , putative 0.0056 0.1159 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0056 0.1159 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0267 0.7072 0.7833
Schistosoma mansoni alpha-glucosidase 0.0146 0.369 0.408
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0309 0.033
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.2321 0.2562
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0654 0.0644
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0654 0.411
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.4351 0.4814
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0061 0.1313 0.1444
Schistosoma mansoni alpha glucosidase 0.0038 0.0654 0.0713
Echinococcus granulosus lamin dm0 0.0029 0.041 0.0443
Echinococcus multilocularis lamin 0.0029 0.041 0.0443
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0025 0.0299 0.032
Echinococcus granulosus cpg binding protein 0.0067 0.1466 0.1614
Loa Loa (eye worm) Smad1 0.0025 0.0309 0.0298
Onchocerca volvulus 0.0029 0.041 0.1707
Echinococcus multilocularis Smad4 0.0025 0.0309 0.033
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0169 0.4351 0.4345
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0097 0.2321 0.2312
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0654 1
Brugia malayi MH1 domain containing protein 0.0025 0.0309 0.0298
Toxoplasma gondii aldehyde dehydrogenase 0.0267 0.7072 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0056 0.1159 1
Brugia malayi MH2 domain containing protein 0.0025 0.0309 0.0298
Echinococcus granulosus Smad4 0.0025 0.0309 0.033
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.4351 0.4814
Echinococcus granulosus intermediate filament protein 0.0029 0.041 0.0443
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0654 0.411
Loa Loa (eye worm) hypothetical protein 0.0054 0.1105 0.1095
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0016 0.0039 0.003
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0019 0.0146 0.015
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0654 0.411
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0038 0.0654 0.0911
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0107 0.2587 0.2857
Toxoplasma gondii Alpha-galactosidase 0.0015 0.0023 0.0016
Schistosoma mansoni cpg binding protein 0.0067 0.1466 0.1614
Trichomonas vaginalis ran, putative 0.0023 0.025 0.157
Echinococcus multilocularis polycomb protein SCMH1 0.0054 0.1105 0.1213
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0107 0.2587 0.2857
Toxoplasma gondii LsmAD domain-containing protein 0.0056 0.1159 0.1626
Onchocerca volvulus 0.0029 0.041 0.1707
Loa Loa (eye worm) hypothetical protein 0.0028 0.0395 0.0385
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0107 0.2587 0.2857
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.025 0.2079
Brugia malayi Importin beta-1 subunit 0.0031 0.0483 0.0472
Leishmania major importin beta-1 subunit, putative 0.0026 0.0316 0.0432
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.2321 0.2562
Loa Loa (eye worm) hypothetical protein 0.0029 0.041 0.0399
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0071 0.1592 0.1753
Echinococcus multilocularis SAM and MBT domain containing protein 0.0054 0.1105 0.1213
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0061 0.1313 0.1303
Brugia malayi RNA, U transporter 1 0.009 0.2111 0.2102
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.041 0.0399
Loa Loa (eye worm) hypothetical protein 0.0031 0.0483 0.0472
Mycobacterium leprae PROBABLE GAMMA-GLUTAMYL PHOSPHATE REDUCTASE PROTEIN PROA (GPR) (GLUTAMATE-5-SEMIALDEHYDE DEHYDROGENASE) (GLUTAMYL-GAMMA-SEMIALDE 0.0015 0.0011 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0371 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0267 0.7072 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0061 0.1313 0.1444
Echinococcus granulosus histone acetyltransferase MYST2 0.0061 0.1313 0.1444
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0336 0.9026 0.9025
Schistosoma mansoni aldehyde dehydrogenase 0.0267 0.7072 0.7833
Brugia malayi Melibiase family protein 0.0071 0.1592 0.1582
Loa Loa (eye worm) CXXC zinc finger family protein 0.0063 0.1365 0.1356
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0654 0.0644
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0023 0.025 0.0265
Schistosoma mansoni ran 0.0023 0.025 0.0265
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0309 0.0298
Schistosoma mansoni sex comb on midleg homolog 0.0054 0.1105 0.1213
Schistosoma mansoni alpha-glucosidase 0.0146 0.369 0.408
Onchocerca volvulus 0.0098 0.2348 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0309 0.0298
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.2321 0.2562
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0071 0.1592 1
Schistosoma mansoni cpg binding protein 0.0063 0.1365 0.1502
Leishmania major GTP-binding protein, putative 0.0023 0.025 0.0338
Mycobacterium ulcerans aldehyde dehydrogenase 0.0267 0.7072 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0267 0.7072 1
Echinococcus granulosus snurportin 1 0.0336 0.9026 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1592 0.1582
Trypanosoma cruzi PAB1-binding protein , putative 0.0056 0.1159 1
Echinococcus multilocularis cpg binding protein 0.0067 0.1466 0.1614
Loa Loa (eye worm) MBCTL1 0.0061 0.1313 0.1303
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0654 1
Brugia malayi CXXC zinc finger family protein 0.0063 0.1365 0.1356
Echinococcus multilocularis smad 0.0025 0.0309 0.033
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0316 0.1985
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0.025 1
Echinococcus multilocularis lamin dm0 0.0029 0.041 0.0443
Plasmodium falciparum importin beta, putative 0.0031 0.0483 0.2564
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0071 0.1592 0.1753
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0134 0.3345 0.3698
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0107 0.2587 0.2857
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0654 0.5603
Treponema pallidum gamma-glutamyl phosphate reductase 0.0015 0.0011 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0061 0.1313 0.1444
Plasmodium vivax ataxin-2 like protein, putative 0.0056 0.1159 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0016 0.0039 0.003
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0034 0.0023
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0483 0.411
Loa Loa (eye worm) histone methyltransferase 0.0019 0.0146 0.0135
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0025 0.0299 0.032
Plasmodium vivax importin-beta 2, putative 0.0031 0.0483 0.2564
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0107 0.2587 0.2857
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0483 0.0523
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0316 0.1985
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0316 0.1985
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0483 0.411
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0654 0.5603
Echinococcus granulosus polycomb protein SCMH1 0.0054 0.1105 0.1213
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0054 0.1105 0.468
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0054 0.1105 0.1213
Trichomonas vaginalis succinate semialdehyde dehydrogenase, putative 0.0015 0.0011 0.007
Loa Loa (eye worm) transcription factor SMAD2 0.0371 1 1
Echinococcus multilocularis musashi 0.0029 0.041 0.0443
Echinococcus granulosus importin subunit beta 1 0.0031 0.0483 0.0523
Brugia malayi MH2 domain containing protein 0.0025 0.0309 0.0298
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0212 0.553 0.6122
Brugia malayi mbt repeat family protein 0.0054 0.1105 0.1095
Mycobacterium leprae PROBABLE SUCCINATE-SEMIALDEHYDE DEHYDROGENASE [NADP+] DEPENDENT (SSDH) GABD 0.0015 0.0011 0.5
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0654 0.0713
Schistosoma mansoni ran 0.0023 0.025 0.0265
Echinococcus granulosus lysosomal alpha glucosidase 0.0169 0.4351 0.4814
Loa Loa (eye worm) intermediate filament protein 0.0029 0.041 0.0399
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0034 0.0023
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.2321 0.2562
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0023 0.025 0.0338
Schistosoma mansoni hypothetical protein 0.0336 0.9026 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0654 0.411
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0654 0.411
Toxoplasma gondii histone lysine methyltransferase SET1 0.0119 0.2945 0.4154
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0267 0.7072 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0654 0.411
Brugia malayi Smad1 0.0025 0.0309 0.0298
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0107 0.2587 0.2857
Leishmania major hypothetical protein, conserved 0.0056 0.1159 0.1626
Toxoplasma gondii melibiase subfamily protein 0.0107 0.2587 0.3648
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.2321 0.2562
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0316 0.2655
Trypanosoma brucei glucosidase, putative 0.0038 0.0654 0.5603
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0097 0.2321 0.2312
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.025 0.0239
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0309 0.033
Schistosoma mansoni myelin transcription factor 1 myt1 0.0061 0.1313 0.1444
Schistosoma mansoni sex comb on midleg homolog 0.0054 0.1105 0.1213
Entamoeba histolytica hypothetical protein 0.0026 0.0316 0.4739
Echinococcus granulosus smad 0.0025 0.0309 0.033
Schistosoma mansoni smad 0.0025 0.0309 0.033
Brugia malayi hypothetical protein 0.0056 0.1159 0.1149
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.041 0.0399

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 365 nM Cytotoxicity against human HCT116 cells after 72 hrs by MTS reduction assay ChEMBL. 16441091
IC50 (functional) = 0.5 ug ml-1 Cytotoxicity against human HCT116 cells after 72 hrs by MTS reduction assay ChEMBL. 16441091
MIC (functional) = 31.3 ug ml-1 Antifungal activity against wild-type Candida albicans ChEMBL. 16441091
MIC (functional) = 31.3 ug ml-1 Antifungal activity against amphotericin B-resistant Candida albicans ChEMBL. 16441091

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16441091

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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