Detailed information for compound 1635095

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.552 | Formula: C27H30N4O4
  • H donors: 1 H acceptors: 2 LogP: 3.98 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)c1cnc2n1cc(cc2NC(=O)C)c1ccccc1CN(C)C
  • InChi: 1S/C27H30N4O4/c1-17(32)29-22-11-20(21-10-8-7-9-18(21)15-30(2)3)16-31-23(14-28-27(22)31)19-12-24(33-4)26(35-6)25(13-19)34-5/h7-14,16H,15H2,1-6H3,(H,29,32)
  • InChiKey: ZRLLFWMBWJBNCP-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 apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
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
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
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
Loa Loa (eye worm) 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
Candida albicans Mitochondrial NADP-specific 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
Neospora caninum hypothetical protein 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 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 cruzi 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
Trypanosoma congolense 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
Candida albicans Mitochondrial 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
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 [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
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
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Candida albicans C terminus of 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, 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
Leishmania major 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
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 isocitrate dehydrogenase 2 (NADP+) 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
Loa Loa (eye worm) hypothetical protein 0.0311 0.3239 0.3239
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0311 0.3239 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0311 0.3239 0.3239
Echinococcus multilocularis SWI:SNF matrix associated 0.0874 1 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0874 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0311 0.3239 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0874 1 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0874 1 1
Loa Loa (eye worm) hypothetical protein 0.0365 0.3886 0.3886
Onchocerca volvulus 0.0365 0.3886 0.0957
Schistosoma mansoni zinc finger protein 0.0311 0.3239 0.3239
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0311 0.3239 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0311 0.3239 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0229 0.0229
Echinococcus multilocularis SWI:SNF matrix associated 0.0874 1 1
Schistosoma mansoni TRABID protein (C64 family) 0.0311 0.3239 0.3239
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0311 0.3239 0.3239
Leishmania major hypothetical protein, conserved 0.0311 0.3239 0.5
Loa Loa (eye worm) hypothetical protein 0.0311 0.3239 0.3239
Leishmania major hypothetical protein, conserved 0.0311 0.3239 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0311 0.3239 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0229 0.0229
Trypanosoma brucei hypothetical protein, conserved 0.0311 0.3239 0.5
Brugia malayi YY1-associated factor 2 0.0311 0.3239 0.3239
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0874 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0874 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0311 0.3239 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0311 0.3239 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0874 1 1
Loa Loa (eye worm) hypothetical protein 0.0311 0.3239 0.3239
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0874 1 1
Loa Loa (eye worm) hypothetical protein 0.0311 0.3239 0.3239
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0874 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0311 0.3239 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0311 0.3239 0.5
Plasmodium vivax hypothetical protein, conserved 0.0874 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0874 1 0.5
Schistosoma mansoni hypothetical protein 0.0874 1 1
Schistosoma mansoni hypothetical protein 0.0874 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0874 1 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0311 0.3239 0.3239
Schistosoma mansoni hypothetical protein 0.0874 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0311 0.3239 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0311 0.3239 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0229 0.0229
Chlamydia trachomatis SWIB complex protein 0.0874 1 0.5
Brugia malayi hypothetical protein 0.0365 0.3886 0.3886
Schistosoma mansoni fusion 0.0311 0.3239 0.3239
Loa Loa (eye worm) brahma associated protein 0.0874 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0874 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0311 0.3239 0.3239
Leishmania major hypothetical protein, conserved 0.0311 0.3239 0.5
Onchocerca volvulus 0.0874 1 1
Brugia malayi brahma associated protein 60 kDa 0.0874 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0229 0.0229
Loa Loa (eye worm) hypothetical protein 0.0311 0.3239 0.3239
Leishmania major hypothetical protein, conserved 0.0311 0.3239 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0874 1 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0311 0.3239 0.5
Schistosoma mansoni RNA binding protein 0.0311 0.3239 0.3239
Schistosoma mansoni brg-1 associated factor 0.0874 1 1
Schistosoma mansoni hypothetical protein 0.0311 0.3239 0.3239
Trypanosoma cruzi hypothetical protein, conserved 0.0311 0.3239 0.5
Leishmania major hypothetical protein, conserved 0.0311 0.3239 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.0874 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5168 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5168 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.0441 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3G interactions: Cherry picks counterscreen. (Class of assay: confirmatory) 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

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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