Detailed information for compound 1492183

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 684.727 | Formula: C36H44O13
  • H donors: 2 H acceptors: 7 LogP: 2.03 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)C[C@H]1[C@]2(C)C[C@]3([C@]1(C)[C@H]1CC[C@@]4(C(=C1[C@@H]([C@]3([C@H]2OC(=O)/C(=C/C)/C)O)OC(=O)C)[C@@H](OC(=O)C)C(=O)O[C@H]4c1ccoc1)C)O
  • InChi: 1S/C36H44O13/c1-9-17(2)29(40)49-31-33(6)16-35(42)34(7,22(33)14-23(39)44-8)21-10-12-32(5)25(24(21)28(36(31,35)43)47-19(4)38)26(46-18(3)37)30(41)48-27(32)20-11-13-45-15-20/h9,11,13,15,21-22,26-28,31,42-43H,10,12,14,16H2,1-8H3/b17-9+/t21-,22-,26+,27-,28-,31-,32+,33-,34+,35+,36+/m0/s1
  • InChiKey: MYVFKKIXMOXVPS-FEHZCUSZSA-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
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1062 1
Brugia malayi RNA binding protein 0.0064 0.4682 0.4682
Schistosoma mansoni hypothetical protein 0.0016 0.0167 0.0357
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0167 0.0357
Echinococcus granulosus tar DNA binding protein 0.0064 0.4682 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.3401 0.3401
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.1062 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.1062 0.1062
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.017 0.0362
Brugia malayi hypothetical protein 0.0016 0.0215 0.0215
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1062 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1062 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4682 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.017 0.0362
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.1062 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.4682 0.4682
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1904 0.1904
Loa Loa (eye worm) MH2 domain-containing protein 0.012 1 1
Brugia malayi isocitrate dehydrogenase 0.0016 0.017 0.017
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4682 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0167 0.0167
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.017 0.0362
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.017 0.0362
Schistosoma mansoni hypothetical protein 0.0016 0.0167 0.0357
Brugia malayi TAR-binding protein 0.0064 0.4682 0.4682
Echinococcus multilocularis tar DNA binding protein 0.0064 0.4682 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4682 1
Brugia malayi Isocitrate dehydrogenase 0.0016 0.017 0.017
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0167 0.0357
Loa Loa (eye worm) hypothetical protein 0.0034 0.1904 0.1904
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.017 0.0362
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.017 0.0362
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.3401 0.3401
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.017 0.0362
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4682 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0167 0.0167
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0014 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.012 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0167 0.0167
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.4682 0.4682
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.4682 0.4682
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.017 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0167 0.0357
Loa Loa (eye worm) hypothetical protein 0.005 0.3401 0.3401
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0167 0.0167
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0167 0.0357
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.1062 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0167 0.0357
Echinococcus multilocularis GPCR, family 2 0.0016 0.0167 0.0357
Loa Loa (eye worm) RNA binding protein 0.0064 0.4682 0.4682
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.3401 0.3401
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4682 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.017 0.017
Schistosoma mansoni hypothetical protein 0.0034 0.1904 0.4067
Brugia malayi hypothetical protein 0.0025 0.1062 0.1062
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1062 1
Onchocerca volvulus Bile acid receptor homolog 0.0014 0 0.5
Echinococcus granulosus GPCR family 2 0.0016 0.0167 0.0357
Onchocerca volvulus 0.0014 0 0.5
Leishmania major hypothetical protein, conserved 0.0025 0.1062 1
Schistosoma mansoni hypothetical protein 0.0016 0.0167 0.0357

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 17.05 uM Cytotoxicity against human HL60 cells ChEMBL. 21268637

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21268637

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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