Detailed information for compound 1754782

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 485.64 | Formula: C29H31N3O2S
  • H donors: 1 H acceptors: 2 LogP: 6 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(n1c(CSCCOc2ccccc2)nc2c1cccc2)c1ccccc1)NC1CCCC1
  • InChi: 1S/C29H31N3O2S/c33-29(30-23-13-7-8-14-23)28(22-11-3-1-4-12-22)32-26-18-10-9-17-25(26)31-27(32)21-35-20-19-34-24-15-5-2-6-16-24/h1-6,9-12,15-18,23,28H,7-8,13-14,19-21H2,(H,30,33)
  • InChiKey: IYLBAQGCTTWASB-UHFFFAOYSA-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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 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
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. 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
Echinococcus multilocularis isocitrate dehydrogenase 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
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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 [NADP], mitochondrial precursor, putative 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
Trypanosoma congolense 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
Candida albicans Mitochondrial NADP-specific 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
Trypanosoma brucei gambiense isocitrate dehydrogenase, 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
Loa Loa (eye worm) 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
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
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 granulosus NADP dependent isocitrate dehydrogenase 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
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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 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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 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
Brugia malayi isocitrate dehydrogenase 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
Trypanosoma congolense isocitrate dehydrogenase, putative 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

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 granulosus ecdysone induced protein 78C 0.0242 0.0496 0.0496
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0242 0.0496 0.1703
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0242 0.0496 0.1703
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0242 0.0496 0.1703
Echinococcus multilocularis ecdysone induced protein 78C 0.0242 0.0496 0.0572
Brugia malayi Nuclear hormone receptor-like 1 0.0242 0.0496 0.1703
Loa Loa (eye worm) hypothetical protein 0.0562 0.2912 1
Loa Loa (eye worm) hypothetical protein 0.0242 0.0496 0.1703
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1325 0.8673 1
Loa Loa (eye worm) hypothetical protein 0.0242 0.0496 0.1703
Loa Loa (eye worm) hypothetical protein 0.0242 0.0496 0.1703
Schistosoma mansoni thyroid hormone receptor 0.0242 0.0496 0.0496
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0242 0.0496 0.1703
Onchocerca volvulus Bile acid receptor homolog 0.0562 0.2912 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0242 0.0496 0.0496
Brugia malayi nuclear hormone receptor 0.0242 0.0496 0.1703
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0242 0.0496 0.0496
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0242 0.0496 0.1703
Loa Loa (eye worm) steroid hormone receptor 0.0242 0.0496 0.1703
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0242 0.0496 0.0572
Schistosoma mansoni steroid hormone receptor ad4bp 0.0242 0.0496 0.0496
Brugia malayi Steroid receptor seven-up type 2 0.0242 0.0496 0.1703
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0242 0.0496 0.1703
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0242 0.0496 0.0496
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0242 0.0496 0.0572
Loa Loa (eye worm) hypothetical protein 0.0242 0.0496 0.1703
Schistosoma mansoni thyroid hormone receptor 0.0242 0.0496 0.0496
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0242 0.0496 0.1703
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0242 0.0496 0.0496
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0242 0.0496 0.0572
Echinococcus multilocularis FTZ F1 alpha 0.0242 0.0496 0.0572
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0242 0.0496 0.1703
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0242 0.0496 0.1703
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0242 0.0496 0.1703
Loa Loa (eye worm) hypothetical protein 0.0242 0.0496 0.1703
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0242 0.0496 0.0496
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0242 0.0496 0.0496
Echinococcus granulosus FTZ F1 alpha 0.0242 0.0496 0.0496
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0242 0.0496 0.1703
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0242 0.0496 0.0572
Brugia malayi ecdysteroid receptor 0.0562 0.2912 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0242 0.0496 0.0572
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0242 0.0496 0.0496
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0242 0.0496 0.1703
Loa Loa (eye worm) hypothetical protein 0.0242 0.0496 0.1703
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0242 0.0496 0.1703
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0242 0.0496 0.1703
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0242 0.0496 0.0496
Brugia malayi photoreceptor-specific nuclear receptor 0.0242 0.0496 0.1703
Brugia malayi nuclear receptor NHR-88 0.0242 0.0496 0.1703
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0242 0.0496 0.1703
Loa Loa (eye worm) hypothetical protein 0.0242 0.0496 0.1703
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0242 0.0496 0.1703
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0242 0.0496 0.1703
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0242 0.0496 0.0496
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0242 0.0496 0.0496
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0242 0.0496 0.1703
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0242 0.0496 0.0496
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0242 0.0496 0.0572
Schistosoma mansoni RAR-like nuclear receptor 0.0242 0.0496 0.0496
Schistosoma mansoni retinoic acid receptor RXR 0.1501 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0242 0.0496 0.0572
Brugia malayi steroid hormone receptor 0.0242 0.0496 0.1703
Schistosoma mansoni coup transcription factor 0.0242 0.0496 0.0496
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0242 0.0496 0.1703
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0242 0.0496 0.1703
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0242 0.0496 0.0496
Schistosoma mansoni nuclear hormone receptor 0.0242 0.0496 0.0496

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.9953 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) 31.6228 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (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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