Detailed information for compound 2197563

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.089 | Formula: C21H14O4
  • H donors: 0 H acceptors: 2 LogP: 4.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 0
  • SMILES: O=c1cc(OCC(=O)c2ccc3c(c2)cccc3)c2c(o1)cccc2
  • InChi: InChI=1S/C21H14O4/c22-18(16-10-9-14-5-1-2-6-15(14)11-16)13-24-20-12-21(23)25-19-8-4-3-7-17(19)20/h1-12H,13H2
  • InChiKey: VLBPQSZKFVICAD-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
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.1161 0.7503 0.79
Onchocerca volvulus 0.0094 0.0342 1
Brugia malayi FAT domain containing protein 0.0213 0.1142 0.1202
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0094 0.0342 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.0871 0.5559 0.5698
Brugia malayi hypothetical protein 0.0213 0.1142 0.1202
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0094 0.0342 0.036
Loa Loa (eye worm) phosphatidylinositol 3 0.0094 0.0342 0.036
Loa Loa (eye worm) hypothetical protein 0.0182 0.093 0.0979
Schistosoma mansoni survival motor neuron protein 0.0043 0.0002 0.0003
Trichomonas vaginalis PIKK family atypical protein kinase 0.0787 0.4995 0.5082
Trichomonas vaginalis PIKK family atypical protein kinase 0.0863 0.5501 0.5634
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0094 0.0342 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0072 0.0197 0.5366
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0094 0.0342 0.036
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.1458 0.9498 1
Echinococcus granulosus peptidase Clp S14 family 0.0048 0.003 0.0031
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0094 0.0342 0.0342
Trichomonas vaginalis PIKK family atypical protein kinase 0.1084 0.699 0.7261
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0094 0.0342 0.0213
Mycobacterium leprae conserved hypothetical protein 0.0094 0.0342 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.0091 0.0096
Trichomonas vaginalis PIKK family atypical protein kinase 0.0787 0.4995 0.5082
Loa Loa (eye worm) hypothetical protein 0.0276 0.1562 0.1644
Schistosoma mansoni jumonji domain containing protein 0.0057 0.0091 0.0096
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0094 0.0342 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.116 0.7495 0.7813
Loa Loa (eye worm) phosphatidylinositol kinase 0.0094 0.0342 0.036
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0094 0.0342 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0276 0.1562 0.1644
Echinococcus granulosus phosphatidylinositol 4 kinase beta 0.0094 0.0342 0.036
Schistosoma mansoni phosphatidylinositol 4-kinase type-II 0.0094 0.0342 0.036
Echinococcus granulosus serine protein kinase ATM 0.0276 0.1562 0.1644
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0489 0.2993 0.3151
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0213 0.1142 0.1142
Leishmania major phosphatidylinositol 3-kinase, putative 0.0489 0.2993 0.3151
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0094 0.0342 0.036
Loa Loa (eye worm) hypothetical protein 0.0094 0.0342 0.036
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0094 0.0342 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.0276 0.1562 0.1332
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0072 0.0197 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0489 0.2993 0.2895
Trichomonas vaginalis PIKK family atypical protein kinase 0.116 0.7495 0.7813
Trichomonas vaginalis PIKK family atypical protein kinase 0.0276 0.1562 0.1332
Plasmodium falciparum phosphatidylinositol 4-kinase 0.0094 0.0342 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0489 0.2993 0.2895
Trichomonas vaginalis PIKK family atypical protein kinase 0.1458 0.9498 1
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0094 0.0342 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.1458 0.9498 1
Entamoeba histolytica hypothetical protein 0.0276 0.1562 0.1332
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0094 0.0342 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.0489 0.2993 0.2895
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0489 0.2993 0.2993
Trichomonas vaginalis PIKK family atypical protein kinase 0.0871 0.5559 0.5698
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0489 0.2993 0.3151
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.1458 0.9498 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0048 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0307 0.1773 0.1867
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0094 0.0342 0.036
Loa Loa (eye worm) phosphatidylinositol 3 0.0094 0.0342 0.036
Echinococcus multilocularis 0.0094 0.0342 0.0342
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0094 0.0342 0.036
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.1458 0.9498 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0276 0.1562 0.1644
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.1458 0.9498 0.9498
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0094 0.0342 0.0342
Trichomonas vaginalis PIKK family atypical protein kinase 0.0489 0.2993 0.2895
Mycobacterium tuberculosis Conserved hypothetical protein 0.0094 0.0342 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0489 0.2993 0.3151
Schistosoma mansoni hypothetical protein 0.0043 0.0002 0.0003
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0213 0.1142 0.1202
Trichomonas vaginalis conserved hypothetical protein 0.0307 0.1773 0.1563
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0182 0.093 0.0979
Trichomonas vaginalis PIKK family atypical protein kinase 0.0978 0.6276 0.6481
Leishmania major phosphatidylinositol kinase related protein, putative 0.0094 0.0342 0.036
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0094 0.0342 0.036
Echinococcus multilocularis lysine specific demethylase 5A 0.0057 0.0091 0.0091
Trichomonas vaginalis PIKK family atypical protein kinase 0.0871 0.5559 0.5698
Leishmania major phosphatidylinositol 4-kinase, putative 0.0094 0.0342 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.0489 0.2993 0.2895
Echinococcus granulosus lysine specific demethylase 5A 0.0057 0.0091 0.0096
Trypanosoma brucei target of rapamycin kinase 3, putative 0.1161 0.7503 0.79
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0276 0.1562 0.1332
Trichomonas vaginalis PIKK family atypical protein kinase 0.0787 0.4995 0.5082
Leishmania major hypothetical protein, unknown function 0.0094 0.0342 0.036
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0094 0.0342 0.036
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0072 0.0197 0.5
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0276 0.1562 0.1562
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0489 0.2993 0.3151
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1458 0.9498 1
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0094 0.0342 0.036
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0094 0.0342 0.036
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0094 0.0342 0.0213
Trichomonas vaginalis PIKK family atypical protein kinase 0.0863 0.5501 0.5634
Trichomonas vaginalis PIKK family atypical protein kinase 0.1084 0.699 0.7261
Trichomonas vaginalis PIKK family atypical protein kinase 0.0182 0.093 0.0642
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0276 0.1562 0.1644
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0276 0.1562 0.1644
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0094 0.0342 1
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0094 0.0342 1
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0094 0.0342 0.0342
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0094 0.0342 0.036
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0094 0.0342 0.0342
Trypanosoma cruzi phosphatidylinositol kinase, putative 0.0094 0.0342 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.116 0.7495 0.7813
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0094 0.0342 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.0786 0.4987 0.5074
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0094 0.0342 0.036
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0094 0.0342 0.036
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0072 0.0197 0.5
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.1458 0.9498 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0094 0.0342 0.036
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0489 0.2993 0.3151
Loa Loa (eye worm) phosphatidylinositol 3 0.1458 0.9498 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0094 0.0342 0.0213
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0072 0.0197 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0787 0.4995 0.5082
Trichomonas vaginalis PIKK family atypical protein kinase 0.116 0.7495 0.7813
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0072 0.0197 0.0197
Echinococcus multilocularis survival motor neuron protein 1 0.0213 0.1142 0.1142
Schistosoma mansoni phosphatidylinositol 3-kinase class 0.0094 0.0342 0.036
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0094 0.0342 0.0213
Trichomonas vaginalis PIKK family atypical protein kinase 0.0786 0.4987 0.5074
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.1458 0.9498 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0489 0.2993 0.3151
Toxoplasma gondii FATC domain-containing protein 0.0276 0.1562 0.2009
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0072 0.0197 0.5
Schistosoma mansoni fkbp-rapamycin associated protein 0.0276 0.1562 0.1644
Loa Loa (eye worm) hypothetical protein 0.0072 0.0197 0.0208
Loa Loa (eye worm) phosphatidylinositol 3 0.0489 0.2993 0.3151
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0072 0.0197 0.0208
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0094 0.0342 0.0213
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.093 0.0642
Toxoplasma gondii target of rapamycin (TOR), putative 0.1084 0.699 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0276 0.1562 0.1644
Leishmania major phosphatidylinositol kinase, putative 0.0094 0.0342 0.036
Loa Loa (eye worm) phosphatidylinositol 3 0.0094 0.0342 0.036
Loa Loa (eye worm) jmjC domain-containing protein 0.0057 0.0091 0.0096
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0094 0.0342 0.0342
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0094 0.0342 0.036
Echinococcus multilocularis serine protein kinase ATM 0.0276 0.1562 0.1562
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0094 0.0342 0.036
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0094 0.0342 0.036
Plasmodium falciparum phosphatidylinositol 3- and 4-kinase, putative 0.0094 0.0342 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.1458 0.9498 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0489 0.2993 0.3151
Loa Loa (eye worm) hypothetical protein 0.0213 0.1142 0.1202
Leishmania major phosphatidylinositol 3-kinase, putative 0.0094 0.0342 0.036
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.1458 0.9498 1
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0094 0.0342 0.036
Plasmodium vivax hypothetical protein, conserved 0.0094 0.0342 1
Trypanosoma brucei phosphatidylinositol 3-kinase catalytic subunit, putative 0.0094 0.0342 0.036
Schistosoma mansoni hypothetical protein 0.0213 0.1142 0.1202
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0489 0.2993 0.3151
Loa Loa (eye worm) hypothetical protein 0.0297 0.1705 0.1795
Loa Loa (eye worm) phosphatidylinositol 3 0.0094 0.0342 0.036
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0689 0.4339 0.4569
Schistosoma mansoni hypothetical protein 0.0094 0.0342 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.0391 0.2337 0.2178
Trypanosoma cruzi target of rapamycin kinase 3 0.1161 0.7503 0.79
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.1458 0.9498 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0043 0.0002 0.0003
Loa Loa (eye worm) hypothetical protein 0.0094 0.0342 0.036
Loa Loa (eye worm) phosphatidylinositol 3 0.0094 0.0342 0.036
Entamoeba histolytica protein kinase rad3, putative 0.0276 0.1562 0.1332
Brugia malayi jmjC domain containing protein 0.0057 0.0091 0.0096
Plasmodium vivax phosphatidylinositol 3- and 4-kinase, putative 0.0094 0.0342 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.1142 0.1202
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0606 0.3776 0.3975
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0094 0.0342 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.116 0.7495 0.7813
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0094 0.0342 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.0276 0.1562 0.1332
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0094 0.0342 0.036
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0094 0.0342 0.036
Giardia lamblia GTOR 0.1458 0.9498 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0072 0.0197 0.0208
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0094 0.0342 0.036
Leishmania major hypothetical protein, conserved 0.0094 0.0342 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.1084 0.699 0.7261
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0094 0.0342 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.0786 0.4987 0.5074
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.0091 0.0096
Trichomonas vaginalis PIKK family atypical protein kinase 0.0946 0.6064 0.625
Trichomonas vaginalis PIKK family atypical protein kinase 0.1084 0.699 0.7261
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0094 0.0342 0.036
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0276 0.1562 0.1644
Trichomonas vaginalis PIKK family atypical protein kinase 0.1084 0.699 0.7261
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0057 0.0091 0.0091
Trichomonas vaginalis PIKK family atypical protein kinase 0.1084 0.699 0.7261
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0072 0.0197 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0213 0.1142 0.1202
Trichomonas vaginalis PIKK family atypical protein kinase 0.1245 0.8067 0.8437
Brugia malayi jmjC domain containing protein 0.0057 0.0091 0.0096
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0057 0.0091 0.0096
Trichomonas vaginalis PIKK family atypical protein kinase 0.1084 0.699 0.7261
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.1458 0.9498 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1458 0.9498 1
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0094 0.0342 0.0342
Echinococcus multilocularis Zinc finger, PHD finger 0.0094 0.0342 0.0342
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0094 0.0342 0.036
Plasmodium vivax hypothetical protein 0.0094 0.0342 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0276 0.1562 0.1644
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0094 0.0342 0.036
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0094 0.0342 0.036
Onchocerca volvulus 0.0094 0.0342 1
Trichomonas vaginalis conserved hypothetical protein 0.0213 0.1142 0.0873
Brugia malayi Probable ClpP-like protease 0.0072 0.0197 0.0208
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.1458 0.9498 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0307 0.1773 0.232

Activities

Activity type Activity value Assay description Source Reference
FC (binding) = 1.52 Activation of Nrf2 in human HSC3-ARE9 cells assessed as increase of ARE-mediated luciferase expression at 50 uM after 24 hrs relative to control ChEMBL. 26519930

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

1 literature reference was collected for this gene.

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