Detailed information for compound 1641677

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.298 | Formula: C15H18O9
  • H donors: 4 H acceptors: 6 LogP: -0.6 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1ccccc1OC(=O)C)O
  • InChi: 1S/C15H18O9/c1-7(17)22-9-5-3-2-4-8(9)14(20)24-13-11(18)10(6-16)23-15(21)12(13)19/h2-5,10-13,15-16,18-19,21H,6H2,1H3/t10-,11-,12-,13+,15+/m1/s1
  • InChiKey: SCWAMIONXAOPAB-NTASLKFISA-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
Entamoeba histolytica hypothetical protein 0.0035 0.0006 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.1199 0.4096 0.4096
Brugia malayi conserved hypotetical protein 0.0566 0.1871 0.4568
Loa Loa (eye worm) hypothetical protein 0.0566 0.1871 0.4568
Brugia malayi nuclear hormone receptor 0.1199 0.4096 1
Brugia malayi orphan nuclear receptor NR2E1 0.0566 0.1871 0.4568
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1199 0.4096 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.1199 0.4096 1
Trypanosoma brucei trypanothione reductase 0.0046 0.0045 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.1199 0.4096 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0006 0.0006
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0004 0.0004
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0566 0.1871 0.4568
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0251 0.8342
Brugia malayi nuclear receptor NHR-88 0.1199 0.4096 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0566 0.1871 0.4562
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.1199 0.4096 0.4096
Loa Loa (eye worm) steroid hormone receptor 0.1199 0.4096 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0054 0.0132
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0292 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.1199 0.4096 0.4096
Entamoeba histolytica hypothetical protein 0.0035 0.0006 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0566 0.1871 0.4562
Loa Loa (eye worm) hypothetical protein 0.1199 0.4096 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0251 0.8342
Loa Loa (eye worm) hypothetical protein 0.0633 0.2109 0.5149
Onchocerca volvulus Protein ultraspiracle homolog 0.1199 0.4096 1
Leishmania major trypanothione reductase 0.0046 0.0045 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0292 1
Loa Loa (eye worm) DR-78 0.0566 0.1871 0.4568
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.1199 0.4096 0.4096
Brugia malayi Nuclear hormone receptor-like 1 0.0633 0.2109 0.5149
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.1199 0.4096 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0566 0.1871 0.4562
Brugia malayi nuclear receptor RXR 0.0633 0.2109 0.5149
Echinococcus multilocularis nuclear receptor nhr 48 0.0566 0.1871 0.4562
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0633 0.2109 0.2109
Brugia malayi hypothetical protein 0.0633 0.2109 0.5149
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.1199 0.4096 0.4096
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0054 0.0131
Brugia malayi Nuclear hormone receptor-like 1 0.1199 0.4096 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.1199 0.4096 1
Toxoplasma gondii thioredoxin reductase 0.0046 0.0045 0.5
Plasmodium vivax glutathione reductase, putative 0.0046 0.0045 0.5
Plasmodium falciparum glutathione reductase 0.0046 0.0045 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.1199 0.4096 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1199 0.4096 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.1199 0.4096 0.4096
Schistosoma mansoni nuclear receptor nhr-48 0.0566 0.1871 0.1871
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.1199 0.4096 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.1199 0.4096 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0566 0.1871 0.4562
Brugia malayi Nuclear hormone receptor family member nhr-1 0.1199 0.4096 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.1199 0.4096 1
Schistosoma mansoni zinc finger protein 0.0566 0.1871 0.1871
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.1199 0.4096 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.1199 0.4096 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.1199 0.4096 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0566 0.1871 0.4568
Loa Loa (eye worm) hypothetical protein 0.1199 0.4096 1
Loa Loa (eye worm) hypothetical protein 0.0566 0.1871 0.4568
Plasmodium falciparum thioredoxin reductase 0.0046 0.0045 0.5
Brugia malayi Nuclear hormone receptor E75 0.0566 0.1871 0.4568
Brugia malayi nuclear hormone receptor 0.0566 0.1871 0.4568
Onchocerca volvulus 0.1199 0.4096 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1199 0.4096 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0004 0.001
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0045 0.011
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0566 0.1871 0.4562
Loa Loa (eye worm) hypothetical protein 0.0566 0.1871 0.4568
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1199 0.4096 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.1199 0.4096 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0633 0.2109 0.5149
Loa Loa (eye worm) hypothetical protein 0.0566 0.1871 0.4568
Loa Loa (eye worm) hypothetical protein 0.0048 0.0054 0.0131
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.1199 0.4096 1
Entamoeba histolytica hypothetical protein 0.0035 0.0006 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0566 0.1871 0.4562
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0022 0.0044
Echinococcus multilocularis FTZ F1 alpha 0.1199 0.4096 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0566 0.1871 0.4568
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1199 0.4096 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0045 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.1199 0.4096 1
Brugia malayi Steroid receptor seven-up type 2 0.1199 0.4096 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1199 0.4096 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.1199 0.4096 1
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0045 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0566 0.1871 0.4568
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1199 0.4096 1
Brugia malayi steroid hormone receptor 0.1199 0.4096 1
Entamoeba histolytica hypothetical protein 0.0035 0.0006 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.1199 0.4096 0.4096
Loa Loa (eye worm) hypothetical protein 0.1199 0.4096 1
Brugia malayi jmjC domain containing protein 0.0092 0.0209 0.051
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0092 0.0209 0.05
Brugia malayi ecdysteroid receptor 0.1199 0.4096 1
Schistosoma mansoni retinoic acid receptor RXR 0.1199 0.4096 0.4096
Loa Loa (eye worm) hypothetical protein 0.1199 0.4096 1
Loa Loa (eye worm) hypothetical protein 0.0566 0.1871 0.4568
Brugia malayi nuclear hormone receptor family member nhr-6 0.0566 0.1871 0.4568
Brugia malayi Thioredoxin reductase 0.0046 0.0045 0.011
Echinococcus multilocularis ecdysone induced protein 78C 0.1199 0.4096 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0566 0.1871 0.4562
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0045 0.01
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.1199 0.4096 1
Brugia malayi photoreceptor-specific nuclear receptor 0.1199 0.4096 1
Echinococcus granulosus ecdysone induced protein 78C 0.1199 0.4096 1
Echinococcus granulosus nuclear receptor nhr 48 0.0566 0.1871 0.4562
Brugia malayi glutathione reductase 0.0046 0.0045 0.011
Brugia malayi nuclear hormone receptor family member odr-7 0.0566 0.1871 0.4568
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0089 0.0217
Schistosoma mansoni nuclear receptor 0.0566 0.1871 0.1871
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.1199 0.4096 1
Brugia malayi tailless protein 0.0566 0.1871 0.4568
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1199 0.4096 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0566 0.1871 0.4562
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0633 0.2109 0.2109
Loa Loa (eye worm) hypothetical protein 0.0566 0.1871 0.4568
Brugia malayi Nuclear hormone receptor-like 1 0.0633 0.2109 0.5149
Brugia malayi Nuclear hormone receptor family member nhr-31 0.1199 0.4096 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0633 0.2109 0.5144
Schistosoma mansoni RAR-like nuclear receptor 0.1199 0.4096 0.4096
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1199 0.4096 1
Brugia malayi hypothetical protein 0.0633 0.2109 0.5149
Schistosoma mansoni nuclear hormone receptor 0.0566 0.1871 0.1871
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1199 0.4096 1
Loa Loa (eye worm) nuclear hormone receptor 0.0566 0.1871 0.4568
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1199 0.4096 1
Mycobacterium tuberculosis Probable reductase 0.0104 0.0251 0.8342
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0022 0.0044
Schistosoma mansoni nuclear hormone receptor 0.1199 0.4096 0.4096
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0292 1
Loa Loa (eye worm) hypothetical protein 0.0566 0.1871 0.4568
Loa Loa (eye worm) hypothetical protein 0.0566 0.1871 0.4568
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0251 0.8342
Onchocerca volvulus Bile acid receptor homolog 0.1199 0.4096 1
Loa Loa (eye worm) hypothetical protein 0.1199 0.4096 1
Loa Loa (eye worm) hypothetical protein 0.0566 0.1871 0.4568
Brugia malayi nuclear receptor NHR-88 0.0566 0.1871 0.4568
Brugia malayi Nuclear hormone receptor family member nhr-14 0.1199 0.4096 1
Schistosoma mansoni nuclear hormone receptor 0.0566 0.1871 0.1871
Schistosoma mansoni coup transcription factor 0.1199 0.4096 0.4096
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0054 0.0131
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0633 0.2109 0.5144
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1199 0.4096 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0092 0.0209 0.05
Echinococcus granulosus thyroid hormone receptor alpha 0.0566 0.1871 0.4562
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0251 0.8342
Loa Loa (eye worm) hypothetical protein 0.0633 0.2109 0.5149
Echinococcus granulosus FTZ F1 alpha 0.1199 0.4096 1
Loa Loa (eye worm) hypothetical protein 0.0566 0.1871 0.4568
Schistosoma mansoni thyroid hormone receptor 0.1199 0.4096 0.4096
Brugia malayi jmjC domain containing protein 0.0034 0.0004 0.001
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0006 0.0006
Brugia malayi hypothetical protein 0.0035 0.0006 0.0016
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0004 0.0004
Schistosoma mansoni jumonji domain containing protein 0.0073 0.0142 0.0142
Loa Loa (eye worm) hypothetical protein 0.0633 0.2109 0.5149
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0292 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.1199 0.4096 1
Loa Loa (eye worm) hypothetical protein 0.0633 0.2109 0.5149
Brugia malayi hypothetical protein 0.0566 0.1871 0.4568
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0251 0.8342
Brugia malayi ecdysone receptor 0.0566 0.1871 0.4568
Loa Loa (eye worm) hypothetical protein 0.1199 0.4096 1
Loa Loa (eye worm) glutathione reductase 0.0046 0.0045 0.011
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0045 0.01
Brugia malayi nuclear receptor RXR 0.0566 0.1871 0.4568
Loa Loa (eye worm) nuclear receptor NHR-67 0.0566 0.1871 0.4568
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.1199 0.4096 1
Loa Loa (eye worm) hypothetical protein 0.0633 0.2109 0.5149
Schistosoma mansoni thyroid hormone receptor 0.1199 0.4096 0.4096
Echinococcus multilocularis thyroid hormone receptor alpha 0.1199 0.4096 1
Loa Loa (eye worm) hypothetical protein 0.1199 0.4096 1
Loa Loa (eye worm) hypothetical protein 0.0566 0.1871 0.4568
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0054 0.0131
Brugia malayi hypothetical protein 0.0566 0.1871 0.4568
Brugia malayi Nuclear hormone receptor E75 0.0566 0.1871 0.4568
Schistosoma mansoni nuclear receptor 0.0566 0.1871 0.1871
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0566 0.1871 0.4562
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0566 0.1871 0.1871
Loa Loa (eye worm) hypothetical protein 0.1199 0.4096 1
Brugia malayi nuclear receptor NHR-67 0.0566 0.1871 0.4568

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.01 10'-4M Cytotoxicity against human SKBR3 cells after 24 hrs by alamar blue assay ChEMBL. 22494617

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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