Detailed information for compound 1701529

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.447 | Formula: C23H23N3O3
  • H donors: 1 H acceptors: 2 LogP: 4.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(cc1)N1C=C(C(=O)OC)C(C(=C1N)C#N)c1ccc(cc1)OC
  • InChi: 1S/C23H23N3O3/c1-4-15-5-9-17(10-6-15)26-14-20(23(27)29-3)21(19(13-24)22(26)25)16-7-11-18(28-2)12-8-16/h5-12,14,21H,4,25H2,1-3H3
  • InChiKey: YZEDKQBYMAVVMJ-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 TAR DNA binding protein 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
Brugia malayi 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
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis 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
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], 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
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Leishmania infantum 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
Leishmania donovani 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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, 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
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Candida albicans Mitochondrial NADP-specific 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 tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus NADP dependent 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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 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
Candida albicans cytosolic 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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
Leishmania braziliensis 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 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
Candida albicans N terminus of cytosolic 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
Trypanosoma congolense isocitrate dehydrogenase, 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
Toxoplasma gondii 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 [NADP], mitochondrial precursor, 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
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, 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
Trypanosoma cruzi 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
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
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 japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
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
Loa Loa (eye worm) hypothetical protein 0.0118 0.3067 0.3036
Loa Loa (eye worm) RNA binding protein 0.0076 0.1585 0.1547
Echinococcus granulosus ephrin type A receptor 4 A 0.0133 0.3609 0.3609
Schistosoma mansoni ephrin receptor 0.012 0.3144 0.3113
Echinococcus granulosus epidermal growth factor receptor 0.0081 0.175 0.175
Echinococcus granulosus tar DNA binding protein 0.0076 0.1585 0.1585
Loa Loa (eye worm) TK/INSR protein kinase 0.0049 0.0587 0.0545
Plasmodium vivax SET domain protein, putative 0.0034 0.0045 0.5
Echinococcus multilocularis ephrin type A receptor 4 A 0.0133 0.3609 0.3581
Echinococcus granulosus epidermal growth factor receptor 0.015 0.422 0.422
Loa Loa (eye worm) TK/EPH protein kinase 0.0152 0.4304 0.4279
Toxoplasma gondii fructose-bisphospatase II 0.0311 1 1
Schistosoma mansoni tyrosine kinase 0.0049 0.0587 0.0545
Loa Loa (eye worm) TK/EGFR protein kinase 0.015 0.422 0.4194
Loa Loa (eye worm) glutaminase 2 0.0308 0.9916 0.9915
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0311 1 1
Schistosoma mansoni tyrosine kinase 0.0079 0.1672 0.1635
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1585 0.1547
Loa Loa (eye worm) glutaminase 0.0308 0.9916 0.9915
Echinococcus multilocularis insulin receptor 0.0049 0.0587 0.0545
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1585 0.1547
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1585 0.1547
Schistosoma mansoni tyrosine kinase 0.0081 0.175 0.1713
Brugia malayi Protein kinase domain containing protein 0.0049 0.0587 0.0545
Schistosoma mansoni tyrosine kinase 0.0049 0.0587 0.0545
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0053 0.0746 0.0746
Echinococcus granulosus insulin receptor 0.0049 0.0587 0.0587
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0311 1 1
Schistosoma mansoni tyrosine kinase 0.0081 0.175 0.1713
Leishmania major 0.0311 1 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0311 1 1
Schistosoma mansoni glutaminase 0.0308 0.9916 0.9915
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0311 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0311 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1585 0.1547
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0311 1 1
Mycobacterium ulcerans glutaminase 0.0308 0.9916 0.5
Brugia malayi TAR-binding protein 0.0076 0.1585 0.1547
Brugia malayi glutaminase DH11.1 0.0308 0.9916 0.9915
Echinococcus multilocularis epidermal growth factor receptor 0.0081 0.175 0.1713
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1585 0.1547
Brugia malayi Pre-SET motif family protein 0.0235 0.7271 0.7259
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1585 0.1547
Brugia malayi Furin-like cysteine rich region family protein 0.015 0.422 0.4194
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1585 0.1547
Schistosoma mansoni tyrosine kinase 0.015 0.422 0.4194
Trichomonas vaginalis glutaminase, putative 0.0308 0.9916 1
Toxoplasma gondii fructose-bisphospatase I 0.0115 0.2987 0.2955
Schistosoma mansoni tyrosine kinase 0.0079 0.1672 0.1635
Onchocerca volvulus 0.0267 0.8437 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0235 0.7271 0.7259
Loa Loa (eye worm) hypothetical protein 0.006 0.0988 0.0948
Onchocerca volvulus 0.0118 0.3067 0.3601
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1585 0.1547
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0311 1 1
Brugia malayi RNA binding protein 0.0076 0.1585 0.1547
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1585 0.1547
Schistosoma mansoni tyrosine kinase 0.0079 0.1672 0.1635
Echinococcus multilocularis 0.0046 0.0487 0.0444
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0081 0.175 0.175
Echinococcus multilocularis epidermal growth factor receptor 0.015 0.422 0.4194
Brugia malayi ephrin receptor 1 precursor 0.0058 0.0906 0.0865
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0115 0.2987 0.2955
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0053 0.0746 0.0705
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0045 0.0045

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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