Detailed information for compound 1758682

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 261.295 | Formula: C14H16FN3O
  • H donors: 2 H acceptors: 2 LogP: 2.75 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NC(=O)c1n[nH]c(c1)c1ccc(cc1C)F)C
  • InChi: 1S/C14H16FN3O/c1-8(2)16-14(19)13-7-12(17-18-13)11-5-4-10(15)6-9(11)3/h4-8H,1-3H3,(H,16,19)(H,17,18)
  • InChiKey: PJSDIONDIWXRBT-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
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
Toxoplasma gondii 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
Echinococcus multilocularis NADP dependent 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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 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
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
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
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
Loa Loa (eye worm) 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
Trypanosoma cruzi 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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, 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
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi 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 brucei gambiense 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
Schistosoma mansoni 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
Trypanosoma brucei gambiense isocitrate dehydrogenase, 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
Echinococcus multilocularis isocitrate dehydrogenase 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
Candida albicans N terminus of cytosolic NADP-specific 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 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
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 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
Candida albicans C terminus of cytosolic 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
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
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0173 0.0637 0.133
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0355 0.2771 0.592
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0121 0.0028 0.0058
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0411 0.343 0.7339
Loa Loa (eye worm) hypothetical protein 0.0182 0.0745 0.085
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0516 0.4667 1
Leishmania major protein kinase, putative,SNF1-related protein kinases, putative 0.012 0.0019 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0516 0.4667 0.7849
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0249 0.1534 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0455 0.3945 0.6635
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0173 0.0637 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0335 0.2534 0.4261
Echinococcus multilocularis 5' AMP activated protein kinase catalytic 0.0626 0.5946 0.5938
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0173 0.0637 0.0619
Loa Loa (eye worm) CAMK/CAMKL/BRSK protein kinase 0.012 0.0019 0.0022
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0173 0.0637 0.133
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0516 0.4667 1
Loa Loa (eye worm) CAMK/CAMKL/AMPK protein kinase 0.0626 0.5946 0.6785
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0971 1 1
Brugia malayi EST embl|AI107989|AI107989 comes from the 3' UTR, putative 0.0626 0.5946 1
Schistosoma mansoni serine/threonine protein kinase 0.0626 0.5946 0.5938
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0501 0.4488 0.9614
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0173 0.0637 0.133
Loa Loa (eye worm) hypothetical protein 0.012 0.0019 0.0022
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0516 0.4667 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0516 0.4667 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0516 0.4667 1
Plasmodium falciparum serine/threonine protein kinase KIN 0.012 0.0019 0.5
Loa Loa (eye worm) hypothetical protein 0.0335 0.2534 0.2891
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0516 0.4667 1
Toxoplasma gondii histone kinase SNF1, putative 0.012 0.0019 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0173 0.0637 0.133
Entamoeba histolytica hypothetical protein 0.0411 0.343 0.7339
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0173 0.0637 0.133
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.012 0.0019 0.5
Echinococcus granulosus 5' AMP activated protein kinase catalytic 0.0626 0.5946 0.5938
Loa Loa (eye worm) phosphatidylinositol 3 0.0157 0.0458 0.0523
Loa Loa (eye worm) phosphatidylinositol 3 0.0866 0.8763 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0335 0.2534 0.2519
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0173 0.0637 0.1072
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0229 0.1297 0.2749
Brugia malayi putative serine/threonine kinase SADA gamma 0.012 0.0019 0.0032
Leishmania major serine/threonine protein kinase, putative,protein kinase, putative 0.012 0.0019 0.5
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0335 0.2534 0.2519
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0355 0.2771 0.592
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0173 0.0637 0.133
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0971 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0157 0.0458 0.0945

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 16.3601 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

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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