Detailed information for compound 1536258

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.648 | Formula: C33H33N5O
  • H donors: 1 H acceptors: 3 LogP: 4.32 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C1CCN(CC1)Cc1cn(c2c1cccc2)C)NC(c1nccnc1)c1ccc(cc1)c1ccccc1
  • InChi: 1S/C33H33N5O/c1-37-22-28(29-9-5-6-10-31(29)37)23-38-19-15-27(16-20-38)33(39)36-32(30-21-34-17-18-35-30)26-13-11-25(12-14-26)24-7-3-2-4-8-24/h2-14,17-18,21-22,27,32H,15-16,19-20,23H2,1H3,(H,36,39)
  • InChiKey: OGGRXZHPJZOSGR-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 ataxin 2 Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent 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
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 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
Candida albicans C terminus of cytosolic NADP-specific 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
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
Plasmodium vivax 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 cruzi 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
Trypanosoma congolense isocitrate dehydrogenase, 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
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 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
Trypanosoma brucei gambiense isocitrate dehydrogenase, 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
Neospora caninum Isocitrate dehydrogenase-like protein, related 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 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
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, 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
Loa Loa (eye worm) 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
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
Echinococcus multilocularis 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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 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
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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.0028 0.0175
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3788 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3788 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0021 0.0306 0.1891
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0028 0.0049
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0028 0.0075
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0024 0.0063
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Onchocerca volvulus 0.0041 0.3111 1
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0021 0.0306 0.0809
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0024 0.0041
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0021 0.0306 1
Echinococcus multilocularis disco interacting protein 2 0.0041 0.3111 0.8213
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3788 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.162 1
Toxoplasma gondii hypothetical protein 0.009 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0028 0.0075
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0028 0.0028
Loa Loa (eye worm) CXXC zinc finger family protein 0.0036 0.2362 0.4079
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.3121 0.5391
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0021 0.0306 0.0306
Loa Loa (eye worm) hypothetical protein 0.0041 0.3121 0.5391
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0028 0.0075
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0024 0.0063
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0028 0.0049
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.162 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0024 0.0063
Schistosoma mansoni cpg binding protein 0.0036 0.2362 0.6235
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0028 0.0175
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0021 0.0306 0.0809
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0028 0.0175
Echinococcus multilocularis GPCR, family 2 0.0019 0.0024 0.0063
Brugia malayi isocitrate dehydrogenase 0.0019 0.0028 0.0049
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.162 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0028 1
Brugia malayi CXXC zinc finger family protein 0.0036 0.2362 0.4079
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.3788 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.3788 0.6542
Schistosoma mansoni hypothetical protein 0.0019 0.0024 0.0063
Echinococcus granulosus GPCR family 2 0.0019 0.0024 0.0063
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0024 0.0063
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.162 0.162
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.5791 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0024 0.0041
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.5791 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0028 0.0075
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.3788 0.6542
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0028 0.0175
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.3788 1
Brugia malayi Disco-interacting protein 2 homolog 0.0041 0.3111 0.5373
Toxoplasma gondii DNA methyltransferase 2, putative 0.0021 0.0306 0.0306
Schistosoma mansoni cpg binding protein 0.0036 0.2362 0.6235
Schistosoma mansoni hypothetical protein 0.0041 0.3121 0.824
Schistosoma mansoni hypothetical protein 0.0019 0.0024 0.0063
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0021 0.0306 0.0306
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.5791 1
Brugia malayi hypothetical protein 0.003 0.162 0.2798
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.0028 0.0028
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.162 0.162
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0028 0.0075
Loa Loa (eye worm) hypothetical protein 0.003 0.162 0.2798
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0024 0.0041
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0028 0.0075
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0028 0.0175
Leishmania major modification methylase-like protein 0.0021 0.0306 0.1891
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.162 1
Schistosoma mansoni hypothetical protein 0.0019 0.0024 0.0063
Echinococcus multilocularis cpg binding protein 0.0036 0.2362 0.6235
Loa Loa (eye worm) hypothetical protein 0.006 0.5791 1
Leishmania major hypothetical protein, conserved 0.003 0.162 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.3111 0.5373
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0028 0.0175
Schistosoma mansoni hypothetical protein 0.0019 0.0024 0.0063
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0028 0.0028
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0021 0.0306 0.1891
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.3788 1
Echinococcus granulosus cpg binding protein 0.0036 0.2362 0.6235
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0041 0.3111 0.8213
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.3788 1
Schistosoma mansoni cpg binding protein 0.0036 0.2362 0.6235
Brugia malayi hypothetical protein 0.002 0.0108 0.0187
Echinococcus granulosus disco interacting protein 2 0.0041 0.3111 0.8213
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0028 0.0075
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.162 0.162
Echinococcus granulosus DNA methyltransferase 2, putative 0.0021 0.0306 0.0809
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0024 0.0041
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.1735 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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