Detailed information for compound 1702022

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.351 | Formula: C20H15N3O4
  • H donors: 1 H acceptors: 3 LogP: 2.5 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1Oc2c(C1)c(ccn2)c1ccc2c(c1)OCO2)Nc1cccnc1
  • InChi: 1S/C20H15N3O4/c24-19(23-13-2-1-6-21-10-13)18-9-15-14(5-7-22-20(15)27-18)12-3-4-16-17(8-12)26-11-25-16/h1-8,10,18H,9,11H2,(H,23,24)
  • InChiKey: WFEJISJAWIIXTF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
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
Echinococcus multilocularis tar DNA binding protein 0.0076 0.357 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0086 0.024
Loa Loa (eye worm) TAR-binding protein 0.0076 0.357 0.357
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.7676 0.7676
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0086 0.024
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0086 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0066 0.2947 0.8257
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0086 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.357 1
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0069 0.3088 0.8652
Schistosoma mansoni tar DNA-binding protein 0.0076 0.357 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0086 0.024
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0066 0.2947 0.8257
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0066 0.2947 0.8257
Schistosoma mansoni tar DNA-binding protein 0.0076 0.357 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0069 0.3088 0.8652
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0086 0.024
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0086 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0069 0.3088 0.8652
Brugia malayi jmjC domain containing protein 0.0066 0.2947 0.2947
Brugia malayi TAR-binding protein 0.0076 0.357 0.357
Loa Loa (eye worm) RNA binding protein 0.0076 0.357 0.357
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.0086 1
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0086 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.357 1
Brugia malayi jmjC domain containing protein 0.0066 0.2947 0.2947
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0086 1
Echinococcus granulosus lysine specific demethylase 5A 0.0066 0.2947 0.8257
Brugia malayi isocitrate dehydrogenase 0.0019 0.0086 0.0086
Schistosoma mansoni jumonji domain containing protein 0.0066 0.2947 0.8257
Loa Loa (eye worm) hypothetical protein 0.0069 0.3088 0.3088
Loa Loa (eye worm) hypothetical protein 0.0074 0.344 0.344
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.357 0.357
Brugia malayi amine oxidase, flavin-containing family protein 0.002 0.0125 0.0125
Brugia malayi MH2 domain containing protein 0.0144 0.7676 0.7676
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.0086 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0066 0.2947 0.8257
Echinococcus granulosus tar DNA binding protein 0.0076 0.357 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.2947 0.2947
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0086 0.024
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0086 1
Brugia malayi SWIRM domain containing protein 0.0074 0.344 0.344
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0086 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0125 0.0125
Schistosoma mansoni tar DNA-binding protein 0.0076 0.357 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.7676 0.7676
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0086 0.024
Onchocerca volvulus 0.0182 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0086 0.0086
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.357 0.357
Echinococcus multilocularis lysine specific demethylase 5A 0.0066 0.2947 0.8257
Brugia malayi RNA binding protein 0.0076 0.357 0.357
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0086 0.024
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0086 0.0086
Loa Loa (eye worm) hypothetical protein 0.0069 0.3088 0.3088
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0086 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

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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