Detailed information for compound 412336

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1547.63 | Formula: C70H114O37
  • H donors: 21 H acceptors: 22 LogP: -5.15 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)C(=O)O3)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
  • InChi: 1S/C70H114O37/c1-64(2)14-15-69-34(16-64)70(107-63(69)92)13-9-33-66(5)11-10-36(65(3,4)32(66)8-12-67(33,6)68(70,7)17-35(69)77)101-61-54(105-59-49(90)45(86)40(81)28(20-73)97-59)42(83)31(24-94-61)100-62-55(106-56-46(87)37(78)25(76)23-93-56)52(41(82)29(21-74)98-62)103-60-50(91)53(104-58-48(89)44(85)39(80)27(19-72)96-58)51(30(22-75)99-60)102-57-47(88)43(84)38(79)26(18-71)95-57/h25-62,71-91H,8-24H2,1-7H3/t25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,66+,67-,68+,69-,70+/m1/s1
  • InChiKey: WCJAQHZDGNSJBM-BNJUBNBQSA-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
Toxoplasma gondii histone lysine methyltransferase SET1 0.0061 0.0139 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0014 0.003
Schistosoma mansoni intermediate filament proteins 0.0031 0.0058 0.0058
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0031 0.0087
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0031 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0111 0.0343
Chlamydia trachomatis DNA topoisomerase I 0.0011 0.0005 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0031 0.0031
Echinococcus granulosus lamin 0.0031 0.0058 0.0058
Echinococcus multilocularis musashi 0.0031 0.0058 0.0058
Echinococcus granulosus SWI:SNF matrix associated 0.0011 0.0005 0.0005
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0068 0.0159 0.0159
Plasmodium vivax SET domain protein, putative 0.0035 0.0069 1
Schistosoma mansoni ap endonuclease 0.0021 0.0031 0.0031
Schistosoma mansoni hypothetical protein 0.0625 0.165 0.165
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0031 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0142 0.0357 0.113
Onchocerca volvulus 0.0035 0.0069 0.0207
Schistosoma mansoni lamin 0.0031 0.0058 0.0058
Echinococcus granulosus intermediate filament protein 0.0031 0.0058 0.0058
Schistosoma mansoni hypothetical protein 0.0011 0.0005 0.0005
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0058 0.0173
Onchocerca volvulus 0.0031 0.0058 0.0173
Entamoeba histolytica hypothetical protein 0.0079 0.0189 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0068 0.0203
Schistosoma mansoni tar DNA-binding protein 0.0142 0.0357 0.0357
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.044 0.1156 0.1156
Brugia malayi intermediate filament protein 0.0031 0.0058 0.0173
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0018 0.0044
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0016 0.0016
Loa Loa (eye worm) RNA binding protein 0.0142 0.0357 0.113
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0018 0.0018
Schistosoma mansoni vesicular acetylcholine transporter 0.1173 0.3121 0.3121
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0069 0.0069
Loa Loa (eye worm) hypothetical protein 0.044 0.1156 0.3696
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0018 0.0044
Entamoeba histolytica hypothetical protein 0.0079 0.0189 1
Schistosoma mansoni lamin 0.0031 0.0058 0.0058
Echinococcus multilocularis GPCR, family 2 0.0016 0.0018 0.0018
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0069 0.0069
Loa Loa (eye worm) matrix metalloproteinase 0.044 0.1156 0.3696
Echinococcus granulosus cpg binding protein 0.0033 0.0065 0.0065
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0079 0.0189 0.0189
Schistosoma mansoni hypothetical protein 0.0016 0.0018 0.0018
Echinococcus multilocularis lamin 0.0031 0.0058 0.0058
Echinococcus multilocularis geminin 0.0186 0.0475 0.0475
Onchocerca volvulus 0.0031 0.0058 0.0173
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0111 0.0111
Schistosoma mansoni hypothetical protein 0.0011 0.0005 0.0005
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.011 0.0339
Loa Loa (eye worm) hypothetical protein 0.0035 0.0069 0.0207
Schistosoma mansoni brg-1 associated factor 0.0011 0.0005 0.0005
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0069 0.0069
Echinococcus granulosus lamin dm0 0.0031 0.0058 0.0058
Schistosoma mansoni cpg binding protein 0.0032 0.006 0.006
Onchocerca volvulus Matrilysin homolog 0.044 0.1156 0.3696
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0111 0.0111
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.002 0.0049
Loa Loa (eye worm) hypothetical protein 0.0015 0.0016 0.0035
Loa Loa (eye worm) hypothetical protein 0.0016 0.0018 0.0044
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.011 0.0339
Mycobacterium leprae PROBABLE HYDROLASE 0.0536 0.1413 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0068 0.0203
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.011 0.0339
Schistosoma mansoni hypothetical protein 0.0016 0.0018 0.0018
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0111 0.0111
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0018 0.0044
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0005 0.0005
Schistosoma mansoni transcription factor LCR-F1 0.0079 0.0189 0.0189
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0064 0.0064
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1601 0.4268 0.4268
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0058 0.0173
Onchocerca volvulus Matrilysin homolog 0.0977 0.2594 0.831
Loa Loa (eye worm) hypothetical protein 0.005 0.011 0.0339
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0031 0.5
Brugia malayi vesicular acetylcholine transporter unc-17 0.1173 0.3121 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0031 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.1601 0.4268 0.4268
Echinococcus multilocularis microtubule associated protein 2 0.374 1 1
Brugia malayi hypothetical protein 0.0079 0.0189 0.0591
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0069 0.0069
Loa Loa (eye worm) hypothetical protein 0.003 0.0057 0.0168
Schistosoma mansoni hypothetical protein 0.0186 0.0475 0.0475
Brugia malayi CXXC zinc finger family protein 0.0032 0.006 0.0179
Brugia malayi RNA recognition motif domain containing protein 0.0142 0.0357 0.113
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0005 0.0002
Loa Loa (eye worm) matrixin family protein 0.1065 0.283 0.9067
Brugia malayi Matrixin family protein 0.044 0.1156 0.3696
Loa Loa (eye worm) hypothetical protein 0.0536 0.1413 0.4521
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0239 0.0616 0.1962
Loa Loa (eye worm) hypothetical protein 0.0014 0.0014 0.003
Loa Loa (eye worm) TAR-binding protein 0.0142 0.0357 0.113
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0031 1
Echinococcus granulosus geminin 0.0186 0.0475 0.0475
Echinococcus multilocularis SWI:SNF matrix associated 0.0011 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.045 0.1182 0.1182
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.006 0.0179
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0079 0.0189 0.0189
Schistosoma mansoni hypothetical protein 0.0186 0.0475 0.0475
Brugia malayi Pre-SET motif family protein 0.0239 0.0616 0.1962
Echinococcus granulosus vesicular acetylcholine transporter 0.1173 0.3121 0.3121
Onchocerca volvulus 0.0032 0.006 0.0179
Schistosoma mansoni hypothetical protein 0.0016 0.0018 0.0018
Echinococcus multilocularis cpg binding protein 0.0033 0.0065 0.0065
Mycobacterium ulcerans hydrolase 0.0536 0.1413 1
Brugia malayi Matrixin family protein 0.044 0.1156 0.3696
Schistosoma mansoni hypothetical protein 0.0034 0.0068 0.0068
Brugia malayi TAR-binding protein 0.0142 0.0357 0.113
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0031 0.5
Onchocerca volvulus 0.0272 0.0704 0.2245
Echinococcus multilocularis SWI:SNF matrix associated 0.0011 0.0005 0.0005
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0536 0.1413 0.4521
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0005 0.0001
Schistosoma mansoni hypothetical protein 0.0079 0.0189 0.0189
Echinococcus granulosus dnaJ subfamily B 0.045 0.1182 0.1182
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0031 0.5
Onchocerca volvulus 0.0625 0.165 0.5279
Brugia malayi Hemopexin family protein 0.0625 0.165 0.5279
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0069 0.0069
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.002 0.0049
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.1173 0.3121 1
Schistosoma mansoni cpg binding protein 0.0033 0.0065 0.0065
Echinococcus granulosus tar DNA binding protein 0.0142 0.0357 0.0357
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.044 0.1156 0.3696
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0111 0.0111
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.1173 0.3121 1
Schistosoma mansoni tar DNA-binding protein 0.0142 0.0357 0.0357
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0016 0.0016
Echinococcus granulosus GPCR family 2 0.0016 0.0018 0.0018
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0018 0.0018
Schistosoma mansoni tar DNA-binding protein 0.0142 0.0357 0.0357
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0031 0.0385
Schistosoma mansoni ap endonuclease 0.0021 0.0031 0.0031
Brugia malayi RNA binding protein 0.0142 0.0357 0.113
Brugia malayi Matrixin family protein 0.044 0.1156 0.3696
Schistosoma mansoni tar DNA-binding protein 0.0142 0.0357 0.0357
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0031 0.0031
Brugia malayi Matrixin family protein 0.1065 0.283 0.9067
Schistosoma mansoni tar DNA-binding protein 0.0142 0.0357 0.0357
Brugia malayi Pre-SET motif family protein 0.0035 0.0069 0.0207
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0069 0.0069
Echinococcus multilocularis SWI:SNF matrix associated 0.0011 0.0005 0.0005
Echinococcus multilocularis dnaJ subfamily B 0.045 0.1182 0.1182
Echinococcus multilocularis vesicular acetylcholine transporter 0.1173 0.3121 0.3121
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0111 0.0111
Schistosoma mansoni microtubule-associated protein tau 0.374 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0011 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0031 0.0058 0.0173
Entamoeba histolytica hypothetical protein 0.0079 0.0189 1
Brugia malayi Matrixin family protein 0.044 0.1156 0.3696
Echinococcus multilocularis lamin dm0 0.0031 0.0058 0.0058
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0018 0.0018
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0005 0.0005
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0031 0.0087
Echinococcus multilocularis tar DNA binding protein 0.0142 0.0357 0.0357
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0031 0.418
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0069 0.4782
Loa Loa (eye worm) hypothetical protein 0.044 0.1156 0.3696
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0011 0.0005 0.0005
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0111 0.0111
Onchocerca volvulus 0.044 0.1156 0.3696
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0031 0.0385
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0893 0.2369 0.2369
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0058 0.0173
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0536 0.1413 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0031 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0018 0.0018
Schistosoma mansoni hypothetical protein 0.0011 0.0005 0.0005
Toxoplasma gondii exonuclease III APE 0.0021 0.0031 0.1999
Trichomonas vaginalis set domain proteins, putative 0.0272 0.0704 1
Loa Loa (eye worm) matrixin family protein 0.0977 0.2594 0.831
Onchocerca volvulus Matrix metalloproteinase homolog 0.0977 0.2594 0.831
Schistosoma mansoni cpg binding protein 0.0033 0.0065 0.0065
Chlamydia trachomatis SWIB complex protein 0.0011 0.0005 0.5
Entamoeba histolytica hypothetical protein 0.0079 0.0189 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0111 0.0111
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0069 0.0069
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0111 0.0343

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 mM Cytotoxicity against human Bel7402 cells after 72 hrs by MTT assay ChEMBL. 22940450
IC50 (ADMET) = 8.3 uM Cytotoxicity against human KATO3 cell line by MTT assay ChEMBL. 17243725
IC50 (ADMET) = 28.4 uM Cytotoxicity against human HL60 cell line by MTT assay ChEMBL. 17243725
IC50 (ADMET) = 28.4 uM Cytotoxicity against human HL60 cell line by MTT assay ChEMBL. 17243725
IC50 (ADMET) = 33.4 uM Cytotoxicity against human A549 cell line by MTT assay ChEMBL. 17243725
IC50 (ADMET) = 33.4 uM Cytotoxicity against human A549 cell line by MTT assay ChEMBL. 17243725

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

1 literature reference was collected for this gene.

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