Detailed information for compound 1628386

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.569 | Formula: C26H30N8O2
  • H donors: 1 H acceptors: 5 LogP: 1.64 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1CN(Cc2ccncc2)C[C@@H](O1)n1cnc2c1ncnc2N1CCN(CC1)c1ccccc1
  • InChi: 1S/C26H30N8O2/c35-17-22-15-31(14-20-6-8-27-9-7-20)16-23(36-22)34-19-30-24-25(28-18-29-26(24)34)33-12-10-32(11-13-33)21-4-2-1-3-5-21/h1-9,18-19,22-23,35H,10-17H2/t22-,23+/m0/s1
  • InChiKey: IEWVLXVEANEJEB-XZOQPEGZSA-N  

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 isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei 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
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent 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
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 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
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, 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 C terminus of cytosolic NADP-specific 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 isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific 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 infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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
Trypanosoma congolense isocitrate dehydrogenase, putative 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
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent 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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 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 braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Plasmodium berghei 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 cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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 multilocularis NADP dependent isocitrate dehydrogenase 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
Trypanosoma cruzi isocitrate dehydrogenase, putative 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
Neospora caninum hypothetical protein 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
Loa Loa (eye worm) isocitrate dehydrogenase 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
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0022 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0022 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.7741 0.7741
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0022 1 1
Schistosoma mansoni hypothetical protein 0.0022 1 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0022 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.7741 0.7741
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.7741 0.7741
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.7741 0.7741
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0022 1 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0022 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.7741 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.7741 0.7741
Chlamydia trachomatis SWIB complex protein 0.0022 1 0.5
Loa Loa (eye worm) brahma associated protein 0.0022 1 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0022 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0022 1 1
Schistosoma mansoni brg-1 associated factor 0.0022 1 1
Brugia malayi brahma associated protein 60 kDa 0.0022 1 1
Echinococcus granulosus SWI:SNF matrix associated 0.0022 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.7741 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0022 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0022 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0022 1 1
Brugia malayi Isocitrate dehydrogenase 0.0019 0.7741 0.7741
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.7741 0.7741
Trichomonas vaginalis conserved hypothetical protein 0.0022 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.7741 0.7741
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.7741 0.7741
Onchocerca volvulus 0.0022 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.7741 0.7741
Brugia malayi isocitrate dehydrogenase 0.0019 0.7741 0.7741
Schistosoma mansoni hypothetical protein 0.0022 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.7741 0.7741
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.7741 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.7741 0.7741
Schistosoma mansoni hypothetical protein 0.0022 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.7741 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.7741 1
Plasmodium vivax hypothetical protein, conserved 0.0022 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0022 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0022 1 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.7741 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3109 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) 28.1838 uM PubChem BioAssay. qHTS of PTHR Inhibitors: 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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