Detailed information for compound 1708971

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 568.659 | Formula: C34H36N2O6
  • H donors: 1 H acceptors: 3 LogP: 4.79 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@]12C[C@@H](CC(=O)NCc3cccc4c3cccc4)C(=O)N(C2=CCC(C1)(C)C)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C34H36N2O6/c1-33(2)14-13-29-34(20-33,32(39)40-3)17-25(31(38)36(29)19-22-11-12-27-28(15-22)42-21-41-27)16-30(37)35-18-24-9-6-8-23-7-4-5-10-26(23)24/h4-13,15,25H,14,16-21H2,1-3H3,(H,35,37)/t25-,34-/m1/s1
  • InChiKey: FVXSQJKITVIEIY-QCBOHVIISA-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 TAR DNA binding protein 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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 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
Neospora caninum Isocitrate dehydrogenase-like protein, related 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
Theileria parva isocitrate dehydrogenase (NADP+), 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
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Trypanosoma congolense isocitrate dehydrogenase, putative 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
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans N terminus of cytosolic 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
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania major 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
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans Mitochondrial 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
Trypanosoma cruzi isocitrate dehydrogenase, 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 japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans C terminus of cytosolic NADP-specific 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 cruzi 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
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii 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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 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
Neospora caninum hypothetical protein 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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 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
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
Brugia malayi 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
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0025 0.0949 1
Leishmania major cytochrome p450-like protein 0.0025 0.0949 0.2521
Loa Loa (eye worm) cytochrome P450 family protein 0.0043 0.3763 0.3763
Leishmania major cytochrome p450-like protein 0.0025 0.0949 0.2521
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0025 0.0949 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.888 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.888 0.888
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0025 0.0949 1
Schistosoma mansoni cytochrome P450 0.0025 0.0949 0.1068
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0025 0.0949 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.888 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.3414 0.3414
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0025 0.0949 0.2521
Toxoplasma gondii cytochrome p450 superfamily protein 0.0025 0.0949 1
Brugia malayi Cytochrome P450 family protein 0.0043 0.3763 0.3763
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.3414 0.3414
Echinococcus multilocularis 0.0025 0.0949 0.1068
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0025 0.0949 0.2521
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0025 0.0949 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0025 0.0949 1
Loa Loa (eye worm) cytochrome P450 0.0025 0.0949 0.0949
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0025 0.0949 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0043 0.3763 0.3763
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0025 0.0949 1
Brugia malayi Cytochrome P450 family protein 0.0025 0.0949 0.0949
Loa Loa (eye worm) cytochrome P450 family protein 0.0084 1 1
Brugia malayi Cytochrome P450 family protein 0.0043 0.3763 0.3763
Brugia malayi RNA binding protein 0.0076 0.888 0.888
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0043 0.3763 1
Brugia malayi TAR-binding protein 0.0076 0.888 0.888
Trypanosoma brucei cytochrome P450, putative 0.0043 0.3763 1
Leishmania major cytochrome p450-like protein 0.0043 0.3763 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0025 0.0949 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.888 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0025 0.0949 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0025 0.0949 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0025 0.0949 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.888 1
Mycobacterium leprae putative cytochrome p450 0.0025 0.0949 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.888 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.636 0.636
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0025 0.0949 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0025 0.0949 0.2521
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0025 0.0949 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.636 0.636
Trypanosoma cruzi cytochrome P450, putative 0.0043 0.3763 1
Trypanosoma cruzi cytochrome P450, putative 0.0043 0.3763 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.636 0.636
Schistosoma mansoni tar DNA-binding protein 0.0076 0.888 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0025 0.0949 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0025 0.0949 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.888 0.888
Schistosoma mansoni hypothetical protein 0.0025 0.0949 0.1068
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0025 0.0949 1
Schistosoma mansoni hypothetical protein 0.0041 0.3414 0.3844
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0025 0.0949 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0025 0.0949 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0025 0.0949 0.2521
Schistosoma mansoni tar DNA-binding protein 0.0076 0.888 1
Loa Loa (eye worm) hypothetical protein 0.006 0.636 0.636
Loa Loa (eye worm) CYP4Cod1 0.0043 0.3763 0.3763
Echinococcus granulosus cytochrome P450 2K1 0.0025 0.0949 0.1068
Mycobacterium leprae Conserved hypothetical protein 0.0025 0.0949 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.888 0.888
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.888 0.888
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0025 0.0949 1
Brugia malayi cytochrome P450 0.0025 0.0949 0.0949
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0025 0.0949 0.2521

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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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