Detailed information for compound 1553621

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.516 | Formula: C22H33N3O3
  • H donors: 0 H acceptors: 2 LogP: 1.23 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCCc1ccccc1
  • InChi: 1S/C22H33N3O3/c1-28-17-16-23-12-14-24(15-13-23)22(27)20-9-10-21(26)25(18-20)11-5-8-19-6-3-2-4-7-19/h2-4,6-7,20H,5,8-18H2,1H3
  • InChiKey: IAFLOKPLAJRNQV-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 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
Echinococcus granulosus NADP dependent 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
Trypanosoma brucei gambiense 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
Brugia malayi 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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 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 cytosolic NADP-specific 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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 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 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
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
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent 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
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
Neospora caninum hypothetical protein 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
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
Trypanosoma congolense isocitrate dehydrogenase, 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
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
Neospora caninum Isocitrate dehydrogenase-like protein, related 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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
Candida albicans Mitochondrial NADP-specific 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
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], 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) 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
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 receptor type guanylyl cyclase 0.0054 0.0842 0.029
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0159 0.3844 0.3473
Schistosoma mansoni glutamate receptor kainate 0.0105 0.2305 0.5301
Loa Loa (eye worm) hypothetical protein 0.0054 0.0842 0.2267
Brugia malayi Guanylyl cyclase protein 23 0.0054 0.0842 0.2267
Loa Loa (eye worm) RGC/RGC protein kinase 0.0054 0.0842 0.2267
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0054 0.0842 0.029
Schistosoma mansoni ATP-binding cassette transporter 0.0105 0.2305 0.5301
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.027 0.6998 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0842 0.2267
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0105 0.2305 0.1841
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0568 0.153
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.027 0.6998 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0 0.5
Schistosoma mansoni glutamate receptor kainate 0.0105 0.2305 0.5301
Schistosoma mansoni metabotropic glutamate receptor 0.0054 0.0842 0.0835
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0842 0.2267
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0155 0.3713 1
Echinococcus multilocularis nmda type glutamate receptor 0.0376 1 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0054 0.0842 0.2267
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0155 0.3713 1
Chlamydia trachomatis glutamine binding protein 0.027 0.6998 0.5
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0105 0.2305 0.1841
Loa Loa (eye worm) RGC/RGC protein kinase 0.0054 0.0842 0.2267
Loa Loa (eye worm) hypothetical protein 0.0054 0.0842 0.2267
Echinococcus granulosus glutamate receptor 2 0.0054 0.0842 0.029
Brugia malayi Metabotropic glutamate receptor precursor. 0.0054 0.0842 0.2267
Echinococcus granulosus nmda type glutamate receptor 0.0054 0.0842 0.029
Schistosoma mansoni protein kinase 0.0054 0.0842 0.0835
Schistosoma mansoni hypothetical protein 0.0105 0.2305 0.5301
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.027 0.6998 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0159 0.3844 0.3473
Echinococcus multilocularis nmda type glutamate receptor 0.0054 0.0842 0.029
Leishmania major extracellular receptor, putative 0.0054 0.0842 1
Schistosoma mansoni glutamate receptor AMPA 0.0105 0.2305 0.5301
Brugia malayi Protein kinase domain containing protein 0.0155 0.3713 1
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0155 0.3713 1
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0105 0.2305 0.1841
Loa Loa (eye worm) hypothetical protein 0.0054 0.0842 0.2267
Entamoeba histolytica hypothetical protein 0.0054 0.0842 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0105 0.2305 0.5301
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0155 0.3713 0.3334
Schistosoma mansoni tyrosine kinase 0.0054 0.0842 0.0835
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0159 0.3844 0.3473
Schistosoma mansoni glutamate receptor kainate 0.0105 0.2305 0.5301
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0 0.5
Echinococcus granulosus receptor type guanylyl cyclase 0.0054 0.0842 0.029
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0054 0.0842 0.2267
Loa Loa (eye worm) glutamate receptor 1 0.0105 0.2305 0.6208
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0105 0.2305 0.1841
Schistosoma mansoni metabotropic glutamate receptor 0.0054 0.0842 0.0835
Echinococcus granulosus glutamate NMDA receptor subunit 0.0105 0.2305 0.1841
Loa Loa (eye worm) glutamate receptor 0.0054 0.0842 0.2267
Echinococcus multilocularis glutamate receptor 2 0.0054 0.0842 0.029
Echinococcus granulosus metabotropic glutamate receptor 5 0.0054 0.0842 0.029
Brugia malayi metabotropic glutamate receptor type 2 0.0054 0.0842 0.2267
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0159 0.3844 0.3473
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0 0.5
Echinococcus granulosus metabotropic glutamate receptor 2 0.0054 0.0842 0.029
Loa Loa (eye worm) hypothetical protein 0.0054 0.0842 0.2267
Brugia malayi Glutamate receptor 2 precursor 0.0105 0.2305 0.6208
Brugia malayi Glutamate receptor 1 precursor 0.0105 0.2305 0.6208
Echinococcus granulosus glutamate receptor 2 0.0159 0.3844 0.3473
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0 0.5
Echinococcus granulosus atrial natriuretic peptide receptor 0.0054 0.0842 0.029
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0155 0.3713 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.027 0.6998 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0054 0.0842 0.029
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0054 0.0842 0.2267
Echinococcus granulosus glutamate receptor subunit protein glur 0.0105 0.2305 0.1841
Loa Loa (eye worm) glutamate receptor 2 0.0105 0.2305 0.6208
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0159 0.3844 0.3473
Echinococcus granulosus tyrosine kinase 0.0054 0.0842 0.029
Echinococcus multilocularis NMDA receptor 0.0105 0.2305 0.1841
Brugia malayi Receptor family ligand binding region containing protein 0.0054 0.0842 0.2267
Trypanosoma cruzi extracellular receptor, putative 0.0054 0.0842 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0376 1 1
Schistosoma mansoni glutamate receptor NMDA 0.0105 0.2305 0.5301
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0105 0.2305 0.1841
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0105 0.2305 0.1841
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0568 0.153
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0159 0.3844 0.3473
Schistosoma mansoni glutamate receptor NMDA 0.0159 0.3844 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0159 0.3844 0.3473
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0054 0.0842 0.2267
Loa Loa (eye worm) RGC/RGC protein kinase 0.0054 0.0842 0.2267
Echinococcus multilocularis tyrosine kinase 0.0054 0.0842 0.029
Loa Loa (eye worm) hypothetical protein 0.0054 0.0842 0.2267
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.027 0.6998 0.5
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0105 0.2305 0.1841
Echinococcus multilocularis glutamate receptor 2 0.0105 0.2305 0.1841
Loa Loa (eye worm) hypothetical protein 0.0054 0.0842 0.2267
Brugia malayi hypothetical protein 0.0054 0.0842 0.2267
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0054 0.0842 0.029
Schistosoma mansoni tyrosine kinase 0.0054 0.0842 0.0835
Brugia malayi Receptor family ligand binding region containing protein 0.0054 0.0842 0.2267
Echinococcus multilocularis glutamate receptor 2 0.0159 0.3844 0.3473
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0155 0.3713 0.3334
Schistosoma mansoni serine/threonine protein kinase 0.0155 0.3713 0.96
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0159 0.3844 0.3473
Loa Loa (eye worm) hypothetical protein 0.0054 0.0842 0.2267

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.2 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) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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