Detailed information for compound 1455019

Basic information

Technical information
  • TDR Targets ID: 1455019
  • Name: Oprea1_490109
  • MW: 413.465 | Formula: C26H23NO4
  • H donors: 2 H acceptors: 3 LogP: 3.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)NC(=O)C1C2c3ccccc3C(C1C(=O)O)c1c2cccc1
  • InChi: 1S/C26H23NO4/c1-2-31-16-13-11-15(12-14-16)27-25(28)23-21-17-7-3-5-9-19(17)22(24(23)26(29)30)20-10-6-4-8-18(20)21/h3-14,21-24H,2H2,1H3,(H,27,28)(H,29,30)
  • InChiKey: UTPMGSCJLVZZPD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000714784
  • SMR000274763
  • Oprea1_095369
  • BAS 01056831

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
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0049 0.0034 0.0056
Leishmania major glycosyl hydrolase-like protein 0.0406 0.0991 0.5286
Loa Loa (eye worm) trehalase 0.013 0.025 0.0234
Loa Loa (eye worm) hypothetical protein 0.0136 0.0265 0.0249
Trypanosoma brucei protein kinase, putative 0.0049 0.0034 0.0056
Onchocerca volvulus 0.2679 0.7087 1
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.0034 0.0018
Onchocerca volvulus Glucosylceramidase homolog 0.0678 0.1719 0.2407
Brugia malayi Thioredoxin reductase 0.0046 0.0024 0.0007
Trypanosoma cruzi hypothetical protein, conserved 0.0728 0.1853 1
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0078 0.0111 0.0481
Brugia malayi Trehalase family protein 0.013 0.025 0.0234
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0049 0.0034 0.0017
Trichomonas vaginalis glucosylceramidase, putative 0.1033 0.2671 1
Echinococcus granulosus expressed protein 0.0361 0.0868 0.0868
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0049 0.0034 0.0056
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0072 0.0265
Brugia malayi Trehalase family protein 0.013 0.025 0.0234
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.0406 0.0991 0.1377
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0728 0.1853 1
Brugia malayi Trehalase family protein 0.0045 0.0022 0.0005
Echinococcus granulosus glycogen debranching enzyme 0.0254 0.0581 0.0581
Trichomonas vaginalis maltase-glucoamylase, putative 0.0406 0.0991 0.3669
Loa Loa (eye worm) hypothetical protein 0.0045 0.0022 0.0005
Brugia malayi Ceramide glucosyltransferase 0.1192 0.3099 0.3087
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.018 0.8342
Trichomonas vaginalis glucosylceramidase, putative 0.0714 0.1817 0.678
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0728 0.1853 0.1839
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.1033 0.2671 0.2659
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0406 0.0991 0.5286
Loa Loa (eye worm) hypothetical protein 0.013 0.025 0.0234
Loa Loa (eye worm) hypothetical protein 0.0045 0.0022 0.0005
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0406 0.0991 0.5286
Trichomonas vaginalis alpha-glucosidase, putative 0.0406 0.0991 0.3669
Giardia lamblia Ceramide glucosyltransferase 0.054 0.1351 1
Echinococcus multilocularis expressed protein 0.0361 0.0868 0.0868
Trichomonas vaginalis sucrase-isomaltase, putative 0.0728 0.1853 0.6917
Trichomonas vaginalis alpha-glucosidase, putative 0.0728 0.1853 0.6917
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0212 1
Trypanosoma brucei glycosyl hydrolase-like protein 0.0406 0.0991 0.5286
Echinococcus multilocularis neutral alpha glucosidase AB 0.0728 0.1853 0.1853
Echinococcus multilocularis glycogen debranching enzyme 0.0254 0.0581 0.0581
Trichomonas vaginalis alpha-glucosidase, putative 0.0728 0.1853 0.6917
Loa Loa (eye worm) TRE-1 protein 0.013 0.025 0.0234
Loa Loa (eye worm) TRE-2 protein 0.013 0.025 0.0234
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0049 0.0034 0.0056
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0072 0.0265
Echinococcus multilocularis ceramide glucosyltransferase 0.1192 0.3099 0.3099
Treponema pallidum hypothetical protein 0.0045 0.0022 0.5
Brugia malayi trehalase 0.0045 0.0022 0.0005
Brugia malayi Glycosyl hydrolases family 31 protein 0.0728 0.1853 0.1839
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.0034 0.0056
Trichomonas vaginalis alpha-glucosidase, putative 0.0406 0.0991 0.3669
Brugia malayi hypothetical protein 0.0045 0.0022 0.0005
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.0072 0.0265
Schistosoma mansoni alpha-glucosidase 0.3444 0.9138 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0406 0.0991 0.3669
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0212 1
Echinococcus granulosus lysosomal alpha glucosidase 0.3765 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0024 0.0024
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.0072 0.0072
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0728 0.1853 1
Giardia lamblia 4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase 0.0254 0.0581 0.4157
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0078 0.0111 0.0481
Echinococcus multilocularis non lysosomal glucosylceramidase 0.0838 0.2149 0.2149
Schistosoma mansoni hypothetical protein 0.0183 0.0392 0.0411
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0728 0.1853 0.6917
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0066 0.0077 0.0291
Loa Loa (eye worm) trehalase 0.013 0.025 0.0234
Brugia malayi MAP kinase sur-1 0.0049 0.0034 0.0017
Trichomonas vaginalis alpha-glucosidase, putative 0.0728 0.1853 0.6917
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0034 0.0063
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0254 0.0581 0.2125
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.018 0.8342
Echinococcus multilocularis lysosomal alpha mannosidase 0.0078 0.0111 0.0111
Loa Loa (eye worm) hypothetical protein 0.0566 0.1419 0.1404
Brugia malayi Trehalase family protein 0.0045 0.0022 0.0005
Trichomonas vaginalis glucosylceramidase, putative 0.1033 0.2671 1
Echinococcus multilocularis bile acid beta glucosidase 0.0838 0.2149 0.2149
Brugia malayi Trehalase protein 5 0.0045 0.0022 0.0005
Plasmodium falciparum thioredoxin reductase 0.0046 0.0024 1
Toxoplasma gondii Amylo-alpha-1,6-glucosidase 0.0254 0.0581 0.3047
Trichomonas vaginalis beta-glucosidase, putative 0.0255 0.0584 0.2137
Trichomonas vaginalis alpha-glucosidase, putative 0.0406 0.0991 0.3669
Trichomonas vaginalis alpha-glucosidase, putative 0.0728 0.1853 0.6917
Loa Loa (eye worm) hypothetical protein 0.0063 0.007 0.0053
Brugia malayi trehalase I 0.0045 0.0022 0.0005
Brugia malayi hypothetical protein 0.0057 0.0054 0.0037
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0049 0.0034 0.0056
Echinococcus multilocularis lysosomal alpha glucosidase 0.3765 1 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.0072 0.006
Trichomonas vaginalis glucosylceramidase, putative 0.0678 0.1719 0.6411
Trichomonas vaginalis glucosylceramidase, putative 0.1033 0.2671 1
Schistosoma mansoni ceramide glucosyltransferase 0.1192 0.3099 0.3379
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0024 0.0007
Schistosoma mansoni beta-galactosidase 0.0136 0.0265 0.0272
Echinococcus granulosus mitogen activated protein kinase 3 0.0049 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0045 0.0022 0.0005
Loa Loa (eye worm) hypothetical protein 0.013 0.025 0.0234
Trypanosoma brucei glucosidase, putative 0.0728 0.1853 1
Trichomonas vaginalis conserved hypothetical protein 0.013 0.025 0.0878
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.0072 0.0055
Trichomonas vaginalis alpha-glucosidase, putative 0.0728 0.1853 0.6917
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0049 0.0034 0.0056
Schistosoma mansoni bile acid beta-glucosidase-related 0.0838 0.2149 0.2338
Loa Loa (eye worm) hypothetical protein 0.0045 0.0022 0.0005
Entamoeba histolytica glycogen debranching enzyme, putative 0.0254 0.0581 0.2858
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0034 0.0063
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.0072 0.0072
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.3765 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0678 0.1719 0.6411
Brugia malayi Trehalase family protein 0.013 0.025 0.0234
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0254 0.0581 0.2125
Brugia malayi hypothetical protein 0.0045 0.0022 0.0005
Echinococcus multilocularis lysosomal alpha glucosidase 0.3765 1 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0265 0.0249
Trypanosoma cruzi hypothetical protein, conserved 0.0728 0.1853 1
Schistosoma mansoni alpha-glucosidase 0.3444 0.9138 1
Trichomonas vaginalis glucosylceramidase, putative 0.0714 0.1817 0.678
Onchocerca volvulus 0.013 0.025 0.033
Echinococcus multilocularis mitogen activated protein kinase 3 0.0049 0.0034 0.0034
Onchocerca volvulus 0.013 0.025 0.033
Brugia malayi hypothetical protein 0.013 0.025 0.0234
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.018 0.8342
Trichomonas vaginalis glucosylceramidase, putative 0.0678 0.1719 0.6411
Echinococcus granulosus lysosomal alpha mannosidase 0.0078 0.0111 0.0111
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0078 0.0111 0.0481
Echinococcus granulosus mitogen activated protein kinase 0.0049 0.0034 0.0034
Loa Loa (eye worm) amylo-alpha-1,6-glucosidase 0.0123 0.0232 0.0216
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0406 0.0991 0.5158
Onchocerca volvulus 0.013 0.025 0.033
Trichomonas vaginalis glucosylceramidase, putative 0.0678 0.1719 0.6411
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0072 0.0265
Brugia malayi hypothetical protein 0.0045 0.0022 0.0005
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.018 0.8342
Trichomonas vaginalis trehalase, putative 0.013 0.025 0.0879
Trichomonas vaginalis glucosylceramidase, putative 0.0678 0.1719 0.6411
Brugia malayi Trehalase family protein 0.013 0.025 0.0234
Loa Loa (eye worm) hypothetical protein 0.0085 0.0129 0.0113
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.1033 0.2671 0.2659
Trichomonas vaginalis glycoside hydrolases, putative 0.0255 0.0584 0.2137
Trichomonas vaginalis glucosylceramidase, putative 0.0678 0.1719 0.6411
Echinococcus granulosus beta galactosidase 0.0136 0.0265 0.0265
Leishmania major alpha glucosidase II subunit, putative 0.0728 0.1853 1
Loa Loa (eye worm) trehalase 0.0045 0.0022 0.0005
Loa Loa (eye worm) trehalase 0.013 0.025 0.0234
Onchocerca volvulus Trehalase homolog 0.013 0.025 0.033
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0728 0.1853 0.6917
Echinococcus granulosus bile acid beta glucosidase 0.0838 0.2149 0.2149
Echinococcus granulosus non lysosomal glucosylceramidase 0.0838 0.2149 0.2149
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.0072 0.0055
Trichomonas vaginalis glucosylceramidase, putative 0.1033 0.2671 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0406 0.0991 0.0975
Schistosoma mansoni hypothetical protein 0.0326 0.0775 0.0831
Trichomonas vaginalis maltase-glucoamylase, putative 0.0728 0.1853 0.6917
Echinococcus multilocularis alpha mannosidase 2 0.0043 0.0017 0.0017
Echinococcus granulosus neutral alpha glucosidase AB 0.0728 0.1853 0.1853
Loa Loa (eye worm) hypothetical protein 0.0406 0.0991 0.0975
Trichomonas vaginalis glucosylceramidase, putative 0.0678 0.1719 0.6411
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0034 0.0063
Brugia malayi glutathione reductase 0.0046 0.0024 0.0007
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0024 0.0024
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.1192 0.3099 0.4359
Onchocerca volvulus 0.013 0.025 0.033
Trichomonas vaginalis alpha-glucosidase, putative 0.0406 0.0991 0.3669
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0024 1
Loa Loa (eye worm) hypothetical protein 0.013 0.025 0.0234
Echinococcus multilocularis mitogen activated protein kinase 0.0049 0.0034 0.0034
Echinococcus multilocularis beta galactosidase 0.0136 0.0265 0.0265
Loa Loa (eye worm) ceramide glucosyltransferase 0.1192 0.3099 0.3087
Trichomonas vaginalis glucosylceramidase, putative 0.1033 0.2671 1
Schistosoma mansoni ceramide glucosyltransferase 0.1192 0.3099 0.3379
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0728 0.1853 1
Loa Loa (eye worm) trehalase 0.0045 0.0022 0.0005
Loa Loa (eye worm) hypothetical protein 0.013 0.025 0.0234
Schistosoma mansoni bile acid beta-glucosidase-related 0.0838 0.2149 0.2338
Mycobacterium ulcerans alpha-mannosidase 0.0043 0.0017 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.1033 0.2671 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0406 0.0991 0.3669
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0049 0.0034 0.0056
Loa Loa (eye worm) glutathione reductase 0.0046 0.0024 0.0007
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0212 1
Schistosoma mansoni alpha glucosidase 0.0728 0.1853 0.2013
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.018 0.8342
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0034 0.0063
Brugia malayi Amylo-alpha-1,6-glucosidase family protein 0.0254 0.0581 0.0565
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.0034 0.0056
Trichomonas vaginalis conserved hypothetical protein 0.013 0.025 0.0879
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0406 0.0991 0.3669
Onchocerca volvulus 0.013 0.025 0.033
Loa Loa (eye worm) hypothetical protein 0.0254 0.0581 0.0565
Mycobacterium tuberculosis Probable reductase 0.0104 0.018 0.8342
Echinococcus granulosus ceramide glucosyltransferase 0.1192 0.3099 0.3099
Plasmodium falciparum glutathione reductase 0.0046 0.0024 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0212 1
Loa Loa (eye worm) hypothetical protein 0.013 0.025 0.0234
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0078 0.0111 0.0104
Plasmodium vivax glutathione reductase, putative 0.0046 0.0024 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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