Detailed information for compound 1536052

Basic information

Technical information
  • TDR Targets ID: 1536052
  • Name: T5584957
  • MW: 463.483 | Formula: C25H25N3O6
  • H donors: 0 H acceptors: 4 LogP: 2.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCn1c(C)cc(c1C)C(=O)CN1C(=O)N(C(=O)C1=O)Cc1ccco1
  • InChi: 1S/C25H25N3O6/c1-16-13-21(17(2)26(16)11-10-18-6-8-19(33-3)9-7-18)22(29)15-28-24(31)23(30)27(25(28)32)14-20-5-4-12-34-20/h4-9,12-13H,10-11,14-15H2,1-3H3
  • InChiKey: LLASKNSPWNMVGI-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
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense isocitrate dehydrogenase, 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
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 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
Trypanosoma brucei gambiense 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
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
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
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 brucei 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
Schistosoma mansoni 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
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
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
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
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
Echinococcus multilocularis 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
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
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
Candida albicans cytosolic NADP-specific 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 multilocularis NADP dependent 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
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
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
Neospora caninum hypothetical 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0041 0.3509 0.2844
Toxoplasma gondii pyruvate dehydrogenase E1 component, beta subunit, putative 0.0056 0.5952 0.545
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0056 0.5952 0.545
Entamoeba histolytica transketolase, putative 0.0056 0.5952 1
Echinococcus granulosus pyruvate dehydrogenase 0.0081 1 1
Brugia malayi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor 0.0056 0.5952 0.5952
Plasmodium falciparum 2-oxoglutarate dehydrogenase E1 component 0.0026 0.1103 0.1103
Loa Loa (eye worm) hypothetical protein 0.0081 1 1
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate synthase Dxs1 (1-deoxyxylulose-5-phosphate synthase) (DXP synthase) (DXPS) 0.0056 0.5952 0.5
Mycobacterium ulcerans pyruvate dehydrogenase E1 component subunit PdhB 0.0056 0.5952 1
Entamoeba histolytica transketolase, putative 0.0056 0.5952 1
Toxoplasma gondii 1-deoxy-D-xylulose-5-phosphate synthase 0.0056 0.5952 0.545
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, putative 0.0081 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.6577 0.6577
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate synthase 0.0056 0.5952 0.5952
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0081 1 1
Mycobacterium tuberculosis Transketolase Tkt (TK) 0.0056 0.5952 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 1 1
Trypanosoma cruzi 2-oxoglutarate dehydrogenase E1 component, putative 0.0026 0.1103 0.1103
Trypanosoma brucei transketolase, putative 0.0056 0.5952 0.545
Echinococcus multilocularis pyruvate dehydrogenase 0.0081 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.6577 0.6577
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0056 0.5952 0.5952
Wolbachia endosymbiont of Brugia malayi transketolase 0.0056 0.5952 0.545
Chlamydia trachomatis transketolase 0.0056 0.5952 0.545
Trypanosoma brucei chrX additional, unordered contigs 0.0056 0.5952 0.545
Echinococcus granulosus transketolase 0.0056 0.5952 0.545
Loa Loa (eye worm) hypothetical protein 0.0056 0.5952 0.5537
Loa Loa (eye worm) 2-oxoglutarate dehydrogenase E1 component 0.0026 0.1103 0.0192
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0081 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.3509 0.2704
Chlamydia trachomatis oxoisovalerate dehydrogenase subunits alpha/beta 0.0063 0.7054 0.6689
Trypanosoma cruzi transketolase, putative 0.0056 0.5952 0.5952
Brugia malayi transketolase 0.0056 0.5952 0.5952
Trypanosoma cruzi 2-oxoglutarate dehydrogenase E1 component, putative 0.0026 0.1103 0.1103
Schistosoma mansoni pyruvate dehydrogenase (lipoamide) 0.0081 1 1
Plasmodium vivax 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0056 0.5952 0.5952
Giardia lamblia Transketolase 0.0019 0 0.5
Toxoplasma gondii transketolase 0.0056 0.5952 0.545
Plasmodium falciparum 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0056 0.5952 0.5952
Mycobacterium ulcerans transketolase 0.0056 0.5952 1
Loa Loa (eye worm) 2-oxoisovalerate dehydrogenase subunit beta 0.0056 0.5952 0.5537
Entamoeba histolytica transketolase, putative 0.0056 0.5952 1
Trypanosoma cruzi 2-oxoglutarate dehydrogenase subunit, putative 0.0026 0.1103 0.1103
Leishmania major 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0056 0.5952 0.545
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate synthase, putative 0.0056 0.5952 0.5952
Leishmania major pyruvate dehydrogenase E1 beta subunit, putative 0.0081 1 1
Entamoeba histolytica transketolase, chloroplast, putative 0.0056 0.5952 1
Trypanosoma brucei pyruvate dehydrogenase E1 beta subunit, putative 0.0081 1 1
Mycobacterium ulcerans 1-deoxy-D-xylulose-5-phosphate synthase 0.0056 0.5952 1
Chlamydia trachomatis 1-deoxy-D-xylulose-5-phosphate synthase 0.0056 0.5952 0.545
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0056 0.5952 0.5952
Wolbachia endosymbiont of Brugia malayi pyruvate dehydrogenase subunit beta 0.0081 1 1
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE DXS1 (1-DEOXYXYLULOSE-5-PHOSPHATE SYNTHASE) (DXP SYNTHASE) (DXPS) 0.0056 0.5952 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.3509 0.3509
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0056 0.5952 0.545
Plasmodium vivax pyruvate dehydrogenase E1 component subunit beta, putative 0.0081 1 1
Schistosoma mansoni transketolase 0.0056 0.5952 0.545
Echinococcus multilocularis transketolase 0.0056 0.5952 0.545
Chlamydia trachomatis pyruvate dehydrogenase subunit beta 0.0081 1 1
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E1 component, beta subunit BkdB 0.0056 0.5952 0.5
Plasmodium vivax 2-oxoglutarate dehydrogenase E1 component, mitochondrial precursor, putative 0.0026 0.1103 0.1103
Toxoplasma gondii pyruvate dehydrogenase complex subunit PD-HE1Beta 0.0081 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.6577 0.6226
Plasmodium falciparum pyruvate dehydrogenase E1 component subunit beta 0.0081 1 1
Trypanosoma cruzi transketolase, putative 0.0056 0.5952 0.5952
Trichomonas vaginalis transketolase, putative 0.0056 0.5952 1
Onchocerca volvulus 0.0062 0.688 0.5
Treponema pallidum 1-deoxy-D-xylulose-5-phosphate synthase 0.0056 0.5952 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.6577 0.6226
Echinococcus granulosus transketolase 0.0056 0.5952 0.545
Mycobacterium leprae Probable transketolase Tkt (TK) 0.0056 0.5952 1
Schistosoma mansoni transketolase 0.0056 0.5952 0.545
Brugia malayi 2-oxoglutarate dehydrogenase E1 component, mitochondrial precursor 0.0026 0.1103 0.1103
Echinococcus multilocularis transketolase 0.0056 0.5952 0.545
Leishmania major transketolase 0.0056 0.5952 0.545

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.3564 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) 18.526 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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