Detailed information for compound 944501

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.369 | Formula: C20H20O7
  • H donors: 0 H acceptors: 2 LogP: -0.4 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OCC2=C1CC[C@]1([C@@]32O[C@H]3[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1(C3=O)C(C)C)O2)C
  • InChi: 1S/C20H20O7/c1-7(2)17-10(24-17)13-20(27-13)16(3)5-4-8-9(6-23-14(8)21)18(16)11(25-18)12-19(20,26-12)15(17)22/h7,10-13H,4-6H2,1-3H3/t10-,11-,12-,13-,16-,17-,18-,19+,20+/m0/s1
  • InChiKey: RNQCRKNTSSEVRO-GZXOVXODSA-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 thioredoxin reductase 0.0024 0.1979 0.1966
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0024 0.1979 0.1966
Brugia malayi GCC2 and GCC3 family protein 0.002 0.1256 0.1242
Echinococcus multilocularis C type lectin domian containing protein 0.0013 0.0016 0.0016
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0024 0.1979 0.5
Onchocerca volvulus 0.0013 0.0016 0.5
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0017 0.085 0.0836
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0024 0.1979 0.1966
Echinococcus granulosus C type lectin domian containing protein 0.0013 0.0016 0.0016
Onchocerca volvulus 0.0013 0.0016 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0024 0.1979 0.5
Toxoplasma gondii thioredoxin reductase 0.0068 1 1
Echinococcus multilocularis roundabout 2 0.0016 0.0591 0.0591
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0013 0.0128 0.0128
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0024 0.1979 0.1979
Loa Loa (eye worm) hypothetical protein 0.0016 0.0591 0.0575
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0024 0.1979 0.5
Plasmodium falciparum thioredoxin reductase 0.0068 1 1
Plasmodium vivax glutathione reductase, putative 0.0068 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0591 0.0575
Onchocerca volvulus 0.0013 0.0016 0.5
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0024 0.1979 0.1966
Echinococcus multilocularis thioredoxin glutathione reductase 0.0068 1 1
Schistosoma mansoni c4b-binding protein beta chain 0.0013 0.0016 0.0016
Echinococcus multilocularis c4b binding protein beta chain 0.0013 0.0016 0.0016
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0024 0.1979 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0024 0.1979 0.5
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0024 0.1979 0.1979
Brugia malayi Thioredoxin reductase 0.0068 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0024 0.1979 0.1966
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0024 0.1979 0.1966
Echinococcus granulosus roundabout 2 0.0016 0.0591 0.0591
Trypanosoma brucei trypanothione reductase 0.0068 1 1
Toxoplasma gondii NADPH-glutathione reductase 0.0024 0.1979 0.1966
Loa Loa (eye worm) hypothetical protein 0.0014 0.0273 0.0257
Echinococcus granulosus c4b binding protein beta chain 0.0013 0.0016 0.0016
Schistosoma mansoni cell adhesion molecule 0.0013 0.0128 0.0128
Onchocerca volvulus 0.0013 0.0016 0.5
Treponema pallidum NADH oxidase 0.0024 0.1979 0.5
Leishmania major trypanothione reductase 0.0068 1 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0017 0.085 0.0836
Trichomonas vaginalis mercuric reductase, putative 0.0024 0.1979 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0068 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0068 1 1
Onchocerca volvulus 0.0013 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.1256 0.1242
Brugia malayi Immunoglobulin I-set domain containing protein 0.0013 0.0128 0.0112
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0024 0.1979 0.1979
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0068 1 1
Trichomonas vaginalis glutathione reductase, putative 0.0024 0.1979 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0068 1 1
Onchocerca volvulus 0.0013 0.0016 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0024 0.1979 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0024 0.1979 0.5
Onchocerca volvulus 0.0013 0.0016 0.5
Onchocerca volvulus 0.0013 0.0016 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0068 1 1
Onchocerca volvulus 0.0013 0.0016 0.5
Plasmodium falciparum glutathione reductase 0.0068 1 1
Loa Loa (eye worm) glutathione reductase 0.0068 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0128 0.0112
Giardia lamblia NADH oxidase lateral transfer candidate 0.0024 0.1979 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0013 0.0128 0.0112
Onchocerca volvulus 0.0013 0.0016 0.5
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0024 0.1979 0.1966
Plasmodium falciparum glutathione reductase 0.0024 0.1979 0.1966

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.197 uM Cytotoxicity against human U251 cells assessed as inhibition of cell proliferation by sulforhodamine B assay ChEMBL. 25467158

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25467158

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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