Detailed information for compound 1075831

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 384.379 | Formula: C21H20O7
  • H donors: 4 H acceptors: 5 LogP: 3.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1c(oc2c1c(O)c(c(c2)O)CC(C(=C)C)O)c1ccc(cc1OC)O
  • InChi: 1S/C21H20O7/c1-10(2)15(24)7-13-16(25)8-18-19(20(13)26)14(9-22)21(28-18)12-5-4-11(23)6-17(12)27-3/h4-6,8-9,15,23-26H,1,7H2,2-3H3
  • InChiKey: ONCAJIQSAVIIRM-UHFFFAOYSA-N  

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
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0074 0.165 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0326 0.8359 0.8375
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0809 0.23
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0021 0.0239 0.1251
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0908 0.2513
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0013 0.0036 0.0217
Trichomonas vaginalis glutathione reductase, putative 0.0074 0.165 1
Trichomonas vaginalis dihydrolipoamide dehydrogenase, putative 0.0013 0.0036 0.0217
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0074 0.165 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0318 0.1926
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0074 0.165 0.9917
Plasmodium falciparum thioredoxin reductase 0.005 0.1004 0.5945
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0856 0.5188
Mycobacterium tuberculosis Probable reductase 0.0326 0.8359 0.8375
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.005 0.1004 0.5945
Loa Loa (eye worm) hypothetical protein 0.0013 0.0039 0.0009
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0446 0.2701
Trichomonas vaginalis glutamate synthase, putative 0.0013 0.0036 0.0217
Loa Loa (eye worm) acetyltransferase 0.0144 0.3506 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0385 0.2335
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0015 0.0078 0.0262
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0044 0.0856 0.504
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0036 0.0654 0.1781
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0044 0.0856 0.244
Toxoplasma gondii thioredoxin reductase 0.0074 0.1664 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0039 0.0009
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0385 0.2335
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0018 0.0172 0.0837
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0013 0.0036 0.0217
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0908 0.0875
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0716 0.4177
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0326 0.8359 0.8375
Brugia malayi MH2 domain containing protein 0.0116 0.2781 0.7912
Plasmodium falciparum glutathione reductase 0.0074 0.1664 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0144 0.3506 1
Trichomonas vaginalis mercuric reductase, putative 0.0074 0.165 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0074 0.165 0.9917
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0013 0.0036 0.0217
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0317 0.192
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0556 0.3371
Brugia malayi intermediate filament protein 0.0029 0.0446 0.1182
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0556 0.3371
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0556 0.3371
Echinococcus granulosus lamin dm0 0.0029 0.0446 0.122
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0074 0.165 0.9917
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0908 0.0875
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.005 0.1004 0.5945
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0908 0.2513
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0556 0.3371
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.005 0.1004 0.5945
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.3398 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0015 0.0078 0.0123
Leishmania major phosphatidylinositol 3-kinase, putative 0.0015 0.0078 0.0262
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0015 0.0078 0.0262
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0093 0.0165
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0074 0.165 1
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0013 0.0036 0.0217
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.005 0.1004 0.5945
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0078 0.0475
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0362 0.9326 0.9349
Onchocerca volvulus 0.0029 0.0446 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.005 0.1004 0.5994
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0317 0.192
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0078 0.0475
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0015 0.0078 0.0127
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0044 0.0856 0.504
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0809 0.4752
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.005 0.1004 0.5945
Trichomonas vaginalis apoptosis inducing factor, putative 0.0013 0.0036 0.0217
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0074 0.165 0.9917
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0044 0.0856 0.504
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0078 0.0475
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.005 0.1004 0.5945
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0044 0.0856 0.2365
Trypanosoma cruzi trypanothione reductase, putative 0.0074 0.1664 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0078 0.0475
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0617 0.3738
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0015 0.0078 0.0043
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0617 0.3738
Loa Loa (eye worm) hypothetical protein 0.0028 0.0432 0.1142
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0013 0.0036 0.0217
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0685 0.4152
Leishmania major acetoin dehydrogenase e3 component-like protein 0.005 0.1004 0.5945
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.1004 0.5945
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.005 0.1004 0.5945
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0446 0.1182
Echinococcus multilocularis lamin dm0 0.0029 0.0446 0.1182
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0446 0.1182
Echinococcus multilocularis thioredoxin glutathione reductase 0.0075 0.1677 0.4731
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0013 0.0036 0.0217
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0471 0.2854
Loa Loa (eye worm) thioredoxin reductase 0.0074 0.1664 0.4692
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0318 0.1926
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0074 0.165 0.162
Loa Loa (eye worm) hypothetical protein 0.0014 0.0053 0.0049
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0035 0.0618 0.3575
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.0716 0.8288
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0036 0.0654 0.1781
Echinococcus granulosus lamin 0.0029 0.0446 0.122
Echinococcus multilocularis musashi 0.0029 0.0446 0.1182
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0617 0.3738
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.0716 0.7026
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0074 0.165 0.9917
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0013 0.0036 0.0217
Trypanosoma brucei trypanothione reductase 0.0074 0.1664 1
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.2781 0.7912
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0556 0.3371
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0617 0.3738
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0387 0.9973 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0075 0.1677 0.4881
Mycobacterium tuberculosis Probable dehydrogenase 0.0326 0.8359 0.8375
Giardia lamblia NADH oxidase lateral transfer candidate 0.005 0.1004 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0015 0.0078 0.0262
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0044 0.0856 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0074 0.165 0.4653
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0378 0.2292
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0387 0.9973 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.005 0.1004 0.5994
Loa Loa (eye worm) hypothetical protein 0.0029 0.0446 0.1182
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0044 0.0856 0.504
Brugia malayi acetyltransferase, GNAT family protein 0.0144 0.3506 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0014 0.0053 0.0049
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0013 0.0036 0.0217
Schistosoma mansoni intermediate filament proteins 0.0029 0.0446 0.0412
Plasmodium vivax glutathione reductase, putative 0.0074 0.1664 1
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.005 0.1004 0.0974
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0446 0.1182
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0908 0.2593
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0044 0.0856 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0078 0.0475
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.2781 0.7912
Brugia malayi glutathione reductase 0.0074 0.1664 0.4692
Loa Loa (eye worm) glutathione reductase 0.0074 0.1664 0.4692
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0015 0.0078 0.0262
Plasmodium vivax thioredoxin reductase, putative 0.0074 0.1664 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0035 0.0618 0.3575
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0318 0.1926
Plasmodium falciparum glutathione reductase 0.005 0.1004 0.5945
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0318 0.1926
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0144 0.3506 0.3482
Echinococcus multilocularis lamin 0.0029 0.0446 0.1182
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0809 0.4904
Brugia malayi Thioredoxin reductase 0.0074 0.1664 0.4692
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0908 0.2513
Trypanosoma cruzi target of rapamycin kinase 3 0.0035 0.0618 0.3575
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.005 0.1004 0.5945
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0326 0.8359 0.8375
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0013 0.0036 0.0217
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.005 0.1004 0.5945
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0074 0.165 0.4801
Leishmania major dihydrolipoamide dehydrogenase, putative 0.005 0.1004 0.5945
Leishmania major trypanothione reductase 0.0074 0.1664 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.005 0.1004 0.5945
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0044 0.0856 0.504
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.005 0.1004 0.5945
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0074 0.165 0.9917
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0044 0.0856 0.504
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0856 0.5188
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0908 0.0875
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0856 0.5188
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0326 0.8359 0.8375
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0074 0.165 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0362 0.9326 0.9349
Plasmodium falciparum thioredoxin reductase 0.0074 0.1664 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0317 0.192
Toxoplasma gondii target of rapamycin (TOR), putative 0.0033 0.0556 0.3198
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0378 0.2292
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0074 0.165 0.9917
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0044 0.0856 0.0823
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0326 0.8359 0.8375
Echinococcus granulosus intermediate filament protein 0.0029 0.0446 0.122
Trichomonas vaginalis glutamate synthase, putative 0.0013 0.0036 0.0217
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0014 0.0053 0.0051
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0908 0.2513
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0809 0.4904
Onchocerca volvulus 0.0029 0.0446 1
Schistosoma mansoni lamin 0.0029 0.0446 0.0412
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0809 0.4752
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0015 0.0078 0.0123
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0556 0.3371
Giardia lamblia GTOR 0.0044 0.0856 0.8478
Loa Loa (eye worm) phosphatidylinositol 3 0.0015 0.0078 0.0123
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.005 0.1004 0.5945
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0015 0.0078 0.0262
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0617 0.3738
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0074 0.165 0.4653
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0044 0.0856 0.2365
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0908 0.2593
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0074 0.1664 0.1638
Schistosoma mansoni lamin 0.0029 0.0446 0.0412
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0556 0.3371
Toxoplasma gondii NADPH-glutathione reductase 0.005 0.1004 0.5945
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0093 0.0165
Treponema pallidum NADH oxidase 0.005 0.1004 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0809 0.4752
Loa Loa (eye worm) phosphatidylinositol 3 0.0044 0.0856 0.2365
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0385 0.2335

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 98 % Cytotoxicity against human MCF7 cells at 10 uM by MTT assay relative to control in absence of 17-beta-estradiol ChEMBL. 18986200
Activity (functional) = 155 % Cytotoxicity against human MCF7 cells at 10 uM by MTT assay relative to control in presence of 17-beta-estradiol ChEMBL. 18986200
EC50 (functional) = 5.2 uM Cytotoxicity against human MCF7 cells by MTT assay in absence of 17-beta-estradiol ChEMBL. 18986200
RBA (binding) = 0.04 Binding affinity to recombinant ERalpha by fluorescence polarization assay relative to 17-beta-estradiol ChEMBL. 18986200

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18986200

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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