Detailed information for compound 1093971

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 617.685 | Formula: C35H39NO9
  • H donors: 1 H acceptors: 6 LogP: 4.35 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O[C@H]([C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1ccccc1)OC(=O)c1cccnc1)C)CC1=CC(=O)OC1
  • InChi: 1S/C35H39NO9/c1-21-11-9-15-26-33(21,3)29(44-32(40)25-14-10-16-36-19-25)30(45-31(39)24-12-7-6-8-13-24)35(5,41)34(26,4)27(43-22(2)37)17-23-18-28(38)42-20-23/h6-8,10-14,16,18-19,26-27,29-30,41H,9,15,17,20H2,1-5H3/t26-,27-,29-,30-,33-,34-,35-/m0/s1
  • InChiKey: MCLQCMZKRLWBGH-MJBSQTHJSA-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 smad 0.0025 0.026 0.0662
Brugia malayi Bromodomain containing protein 0.0083 0.1515 0.1717
Schistosoma mansoni aldehyde dehydrogenase 0.0134 0.2609 0.4728
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0319 0.0365
Echinococcus granulosus methyl CpG binding domain protein 2 0.0019 0.0113 0.0287
Schistosoma mansoni tar DNA-binding protein 0.0195 0.3928 0.7186
Brugia malayi hypothetical protein 0.0146 0.2877 0.3276
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.006 0.1019 0.2594
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0134 0.2609 0.6642
Loa Loa (eye worm) hypothetical protein 0.007 0.1231 0.1406
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0058 0.0958 0.2439
Brugia malayi glutaminase DH11.1 0.0265 0.5438 0.6207
Schistosoma mansoni ferritin 0.0018 0.0104 0.006
Echinococcus granulosus cpg binding protein 0.0032 0.0399 0.1016
Schistosoma mansoni tar DNA-binding protein 0.0195 0.3928 0.7186
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0779 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.031 0.0355
Echinococcus granulosus zinc finger protein 0.0023 0.0207 0.0527
Echinococcus multilocularis tar DNA binding protein 0.0195 0.3928 1
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0032 0.002
Loa Loa (eye worm) Smad1 0.0025 0.026 0.0297
Loa Loa (eye worm) hypothetical protein 0.0077 0.1379 0.1576
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0418 0.8753 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0022 0.019 0.0483
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0558 0.1422
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.1934 0.2197
Echinococcus granulosus Smad4 0.0025 0.026 0.0662
Echinococcus granulosus histone lysine methyltransferase setb 0.0079 0.1421 0.3619
Loa Loa (eye worm) RNA binding protein 0.0195 0.3928 0.4487
Loa Loa (eye worm) glutaminase 0.0265 0.5438 0.6213
Echinococcus granulosus tar DNA binding protein 0.0195 0.3928 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0113 0.0077
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0779 1
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0414 0.0458
Schistosoma mansoni ferritin 0.0018 0.0104 0.006
Brugia malayi MH1 domain containing protein 0.0025 0.026 0.0281
Mycobacterium ulcerans aldehyde dehydrogenase 0.0134 0.2609 0.4696
Brugia malayi MH1 domain containing protein 0.0025 0.026 0.0281
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.006 0.1019 0.1765
Brugia malayi Smad1 0.0025 0.026 0.0281
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0414 0.1054
Schistosoma mansoni apoferritin-2 0.0018 0.0104 0.006
Brugia malayi RNA recognition motif domain containing protein 0.0195 0.3928 0.4478
Schistosoma mansoni cpg binding protein 0.0028 0.0319 0.0462
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0127 0.0146
Brugia malayi Bromodomain containing protein 0.0042 0.0614 0.0687
Echinococcus multilocularis expressed protein 0.0018 0.0104 0.0264
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0067 0.1154 0.2938
Schistosoma mansoni hypothetical protein 0.0033 0.0414 0.0639
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0106 0.0484
Echinococcus multilocularis lamin 0.0028 0.031 0.079
Trypanosoma brucei PAB1-binding protein , putative 0.0049 0.0779 1
Schistosoma mansoni hypothetical protein 0.0033 0.0414 0.0639
Schistosoma mansoni Smad4 0.0025 0.026 0.0351
Echinococcus multilocularis smad 0.0025 0.026 0.0662
Loa Loa (eye worm) hypothetical protein 0.0048 0.0752 0.0859
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0414 0.0458
Schistosoma mansoni smad1 5 8 and 0.0025 0.026 0.0351
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0079 0.1421 0.2515
Schistosoma mansoni ap endonuclease 0.0018 0.0106 0.0064
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0106 0.0121
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0079 0.1421 0.3619
Loa Loa (eye worm) hypothetical protein 0.0049 0.0779 0.089
Brugia malayi CXXC zinc finger family protein 0.0028 0.0319 0.0349
Brugia malayi MH2 domain containing protein 0.0025 0.026 0.0281
Toxoplasma gondii aldehyde dehydrogenase 0.0134 0.2609 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0141 0.2751 0.7005
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0414 0.1054
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0558 0.1422
Mycobacterium ulcerans glutaminase 0.0265 0.5438 1
Brugia malayi MH2 domain containing protein 0.0373 0.7774 0.888
Mycobacterium ulcerans aldehyde dehydrogenase 0.0134 0.2609 0.4696
Mycobacterium ulcerans aldehyde dehydrogenase 0.0134 0.2609 0.4696
Brugia malayi Pre-SET motif family protein 0.006 0.1019 0.115
Echinococcus granulosus GPCR family 2 0.0033 0.0414 0.1054
Leishmania major hypothetical protein, conserved 0.0049 0.0779 0.2787
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0779 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0134 0.2609 0.6642
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.1049 0.1822
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0414 0.1054
Schistosoma mansoni apoferritin-2 0.0018 0.0104 0.006
Brugia malayi MH2 domain containing protein 0.0025 0.026 0.0281
Schistosoma mansoni ferritin 0.0018 0.0104 0.006
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.026 0.0662
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.026 0.0662
Schistosoma mansoni lamin 0.0028 0.031 0.0445
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0141 0.2751 0.3143
Loa Loa (eye worm) hypothetical protein 0.0033 0.0414 0.0473
Trichomonas vaginalis glutaminase, putative 0.0265 0.5438 0.539
Loa Loa (eye worm) hypothetical protein 0.0103 0.1934 0.221
Loa Loa (eye worm) nuclear factor I 0.0014 0.0014 0.0016
Schistosoma mansoni hypothetical protein 0.007 0.1231 0.216
Toxoplasma gondii LsmAD domain-containing protein 0.0049 0.0779 0.2688
Brugia malayi hypothetical protein 0.0049 0.0779 0.0875
Schistosoma mansoni bromodomain containing protein 0.0071 0.1238 0.2174
Echinococcus granulosus lamin 0.0028 0.031 0.079
Loa Loa (eye worm) hypothetical protein 0.0027 0.0299 0.0342
Schistosoma mansoni smad1 5 8 and 0.0025 0.026 0.0351
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.031 0.0339
Echinococcus multilocularis musashi 0.0028 0.031 0.079
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0141 0.2751 0.4994
Schistosoma mansoni cpg binding protein 0.0032 0.0399 0.061
Loa Loa (eye worm) transcription factor SMAD2 0.0373 0.7774 0.8882
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0141 0.2751 0.3132
Brugia malayi RNA binding protein 0.0195 0.3928 0.4478
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0106 1
Echinococcus multilocularis lamin dm0 0.0028 0.031 0.079
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0134 0.2609 1
Schistosoma mansoni glutaminase 0.0265 0.5438 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0141 0.2751 0.7005
Echinococcus multilocularis zinc finger protein 0.0023 0.0207 0.0527
Plasmodium vivax ataxin-2 like protein, putative 0.0049 0.0779 0.7369
Schistosoma mansoni hypothetical protein 0.0033 0.0414 0.0639
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0414 0.1054
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0079 0.1421 0.2515
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.006 0.1019 0.3648
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0106 0.0484
Brugia malayi Pre-SET motif family protein 0.0418 0.8753 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0277 0.0383
Schistosoma mansoni hypothetical protein 0.0023 0.0197 0.0235
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0106 0.0135
Onchocerca volvulus 0.006 0.1019 0.0731
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0106 0.0105
Schistosoma mansoni aldehyde dehydrogenase 0.0134 0.2609 0.4728
Schistosoma mansoni ap endonuclease 0.0018 0.0106 0.0064
Schistosoma mansoni tar DNA-binding protein 0.0195 0.3928 0.7186
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0106 0.0008
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0106 0.0269
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0106 0.0269
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0019 0.0113 0.0287
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0018 0.0104 0.5
Schistosoma mansoni smad 0.0025 0.026 0.0351
Brugia malayi TAR-binding protein 0.0195 0.3928 0.4478
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.1934 0.2197
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0032 0.0036
Loa Loa (eye worm) hypothetical protein 0.0079 0.1421 0.1624
Loa Loa (eye worm) hypothetical protein 0.0044 0.0672 0.0767
Loa Loa (eye worm) MH2 domain-containing protein 0.0373 0.7774 0.8882
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.0967 0.3442
Echinococcus multilocularis ferritin 0.0018 0.0104 0.0264
Echinococcus multilocularis Smad4 0.0025 0.026 0.0662
Loa Loa (eye worm) TAR-binding protein 0.0195 0.3928 0.4487
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0106 0.0004
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0195 0.3928 0.4487
Schistosoma mansoni zinc finger protein 0.0023 0.0207 0.0253
Loa Loa (eye worm) hypothetical protein 0.0146 0.2877 0.3287
Loa Loa (eye worm) glutaminase 2 0.0265 0.5438 0.6213
Brugia malayi hypothetical protein 0.0032 0.04 0.0441
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0022 0.019 0.0483
Schistosoma mansoni ferritin 0.0018 0.0104 0.006
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0779 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0106 0.5
Schistosoma mansoni hypothetical protein 0.0022 0.019 0.022
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.026 0.0351
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0106 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0141 0.2751 0.4994
Echinococcus multilocularis GPCR, family 2 0.0033 0.0414 0.1054
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0414 0.0473
Echinococcus granulosus lamin dm0 0.0028 0.031 0.079
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0113 0.0077
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0277 0.0706
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0197 0.0225
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0141 0.2751 0.4994
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0106 0.0484
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0134 0.2609 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.031 0.0355
Echinococcus multilocularis cpg binding protein 0.0032 0.0399 0.1016
Echinococcus granulosus ferritin 0.0018 0.0104 0.0264
Schistosoma mansoni tar DNA-binding protein 0.0195 0.3928 0.7186
Brugia malayi intermediate filament protein 0.0028 0.031 0.0339
Loa Loa (eye worm) hypothetical protein 0.0014 0.0014 0.0016
Echinococcus granulosus intermediate filament protein 0.0028 0.031 0.079
Trichomonas vaginalis set domain proteins, putative 0.0476 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0141 0.2751 0.7005
Schistosoma mansoni tar DNA-binding protein 0.0195 0.3928 0.7186
Onchocerca volvulus 0.0028 0.0319 0.0009
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0277 0.0706
Schistosoma mansoni cpg binding protein 0.0032 0.0399 0.061
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.1934 0.221
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0106 0.0002
Schistosoma mansoni lamin 0.0028 0.031 0.0445
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.026 0.0662
Schistosoma mansoni intermediate filament proteins 0.0028 0.031 0.0445
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0141 0.2751 0.7005
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0106 1
Plasmodium vivax SET domain protein, putative 0.006 0.1019 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0616 0.0704
Onchocerca volvulus 0.0146 0.2877 0.2649
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0106 0.0002
Schistosoma mansoni hypothetical protein 0.0033 0.0414 0.0639
Schistosoma mansoni ferritin light chain 0.0018 0.0104 0.006
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.026 0.0662
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.026 0.0297
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.026 0.0297
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.1231 0.1392
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.006 0.1019 0.1765
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0067 0.1154 0.2938
Brugia malayi PHD-finger family protein 0.0029 0.0333 0.0365
Loa Loa (eye worm) hypothetical protein 0.0028 0.031 0.0355
Echinococcus granulosus expressed protein 0.0018 0.0104 0.0264
Schistosoma mansoni smad1 5 8 and 0.0025 0.026 0.0351
Schistosoma mansoni ferritin light chain 0.0018 0.0104 0.006

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 41.4 uM Cytotoxicity against human HL60 cells by MTT assay ChEMBL. 19962306

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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