Detailed information for compound 1585863

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.471 | Formula: C20H25N9O3
  • H donors: 3 H acceptors: 6 LogP: 1.73 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C1CCCCC1)Cc1c(nnn1c1nonc1N)C(=O)N/N=C/c1ccccc1O
  • InChi: 1S/C20H25N9O3/c1-28(14-8-3-2-4-9-14)12-15-17(23-27-29(15)19-18(21)25-32-26-19)20(31)24-22-11-13-7-5-6-10-16(13)30/h5-7,10-11,14,30H,2-4,8-9,12H2,1H3,(H2,21,25)(H,24,31)/b22-11+
  • InChiKey: ICVXHANKWSMDRE-SSDVNMTOSA-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 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
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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent 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
Trypanosoma brucei isocitrate dehydrogenase, 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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 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 major isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Echinococcus multilocularis 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
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
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 cruzi 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
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
Neospora caninum hypothetical 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
Brugia malayi 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
Theileria parva isocitrate dehydrogenase (NADP+), 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, 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
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
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
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
Toxoplasma gondii isocitrate dehydrogenase 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 NADP dependent 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni serine/threonine kinase 0.0133 0.0424 0.1653
Trypanosoma cruzi cytochrome P450, putative 0.0075 0.0199 0.031
Brugia malayi MAP kinase sur-1 0.0061 0.0146 0.0135
Trichomonas vaginalis AGC family protein kinase 0.0591 0.2198 0.8687
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0591 0.2198 0.8752
Schistosoma mansoni kinase 0.017 0.0566 0.2223
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0033 0.0038 0.0113
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0061 0.0146 0.0052
Brugia malayi Kinase associated domain 1 family protein 0.0041 0.0066 0.0056
Loa Loa (eye worm) AUR protein kinase 0.0591 0.2198 0.2198
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0672 0.251 1
Brugia malayi serine/threonine-protein kinase 6 0.0591 0.2198 0.219
Trichomonas vaginalis conserved hypothetical protein 0.0183 0.0618 0.2033
Loa Loa (eye worm) hypothetical protein 0.0026 0.001 0.001
Trichomonas vaginalis CAMK family protein kinase 0.0672 0.251 1
Brugia malayi serine/threonine kinase 12 0.0591 0.2198 0.219
Loa Loa (eye worm) hypothetical protein 0.0026 0.001 0.001
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0051 0.0107 0.0387
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0142 0.0142
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0197 0.067 0.067
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0061 0.0146 0.0052
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0591 0.2198 0.8752
Loa Loa (eye worm) hypothetical protein 0.0026 0.001 0.001
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0672 0.251 1
Trypanosoma brucei aurora B kinase 0.0591 0.2198 1
Echinococcus granulosus mitogen activated protein kinase 0.0061 0.0146 0.0541
Giardia lamblia Aurora kinase 0.0591 0.2198 0.8687
Schistosoma mansoni cell adhesion molecule 0.0033 0.0038 0.0113
Trichomonas vaginalis CMGC family protein kinase 0.0061 0.0146 0.0046
Echinococcus multilocularis neuroglian 0.0032 0.0032 0.0088
Trypanosoma cruzi aurora B kinase, putative 0.0591 0.2198 1
Giardia lamblia Kinase, CMGC MAPK 0.0061 0.0146 0.0046
Onchocerca volvulus Tyrosine kinase homolog 0.0169 0.0562 0.18
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.0133 0.0424 0.0424
Leishmania major cytochrome p450-like protein 0.0075 0.0199 0.031
Trypanosoma brucei protein kinase, putative 0.0061 0.0146 0.0052
Trypanosoma brucei cytochrome P450, putative 0.0075 0.0199 0.031
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0591 0.2198 1
Trichomonas vaginalis CMGC family protein kinase 0.0061 0.0146 0.0046
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0058 0.0135 0.0498
Trichomonas vaginalis conserved hypothetical protein 0.0183 0.0618 0.2033
Echinococcus multilocularis mitogen activated protein kinase 3 0.0061 0.0146 0.0541
Trichomonas vaginalis AGC family protein kinase 0.0591 0.2198 0.8687
Loa Loa (eye worm) cytochrome P450 family protein 0.0075 0.0199 0.0199
Echinococcus granulosus twitchin 0.0042 0.0073 0.0252
Brugia malayi serine/threonine protein kinase 6 0.0591 0.2198 0.219
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0075 0.0199 0.5
Leishmania major protein kinase, putative 0.0591 0.2198 1
Brugia malayi Stress-activated protein kinase jnk-1 0.0241 0.0842 0.0832
Echinococcus granulosus aurora kinase A 0.0591 0.2198 0.8752
Loa Loa (eye worm) hypothetical protein 0.0026 0.001 0.001
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0107 0.0387
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.0122 0.0381 0.1483
Trichomonas vaginalis CAMK family protein kinase 0.0672 0.251 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.001 0.001
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0266 0.0554
Echinococcus multilocularis calcium activated potassium channel 0.0051 0.0107 0.0387
Loa Loa (eye worm) hypothetical protein 0.0039 0.006 0.006
Giardia lamblia Kinase, TTK 0.0672 0.251 1
Trichomonas vaginalis conserved hypothetical protein 0.0183 0.0618 0.2033
Loa Loa (eye worm) AUR protein kinase 0.0591 0.2198 0.2198
Echinococcus multilocularis mitogen activated protein kinase 0.0061 0.0146 0.0541
Brugia malayi Cytochrome P450 family protein 0.0075 0.0199 0.0189
Brugia malayi serine/threonine-protein kinase plk-2 0.0058 0.0135 0.0125
Trichomonas vaginalis AGC family protein kinase 0.0591 0.2198 0.8687
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0266 0.0554
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0061 0.0146 0.0052
Loa Loa (eye worm) cytochrome P450 family protein 0.0075 0.0199 0.0199
Plasmodium falciparum serine/threonine protein kinase, putative 0.0591 0.2198 1
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.0122 0.0381 0.1483
Trichomonas vaginalis CMGC family protein kinase 0.0061 0.0146 0.0046
Loa Loa (eye worm) hypothetical protein 0.0041 0.0066 0.0066
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0558 0.2068 0.8231
Loa Loa (eye worm) hypothetical protein 0.0183 0.0618 0.0618
Schistosoma mansoni protein kinase 0.0591 0.2198 0.8752
Schistosoma mansoni hypothetical protein 0.0041 0.0068 0.0231
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.0092 0.0266 0.1025
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0591 0.2198 1
Toxoplasma gondii aurora kinase 0.0591 0.2198 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0068 0.0068
Brugia malayi Immunoglobulin I-set domain containing protein 0.0197 0.067 0.066
Schistosoma mansoni hypothetical protein 0.0041 0.0066 0.0223
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0672 0.251 1
Echinococcus multilocularis hypothetical protein 0.0041 0.0066 0.0223
Trichomonas vaginalis CMGC family protein kinase 0.0061 0.0146 0.0046
Loa Loa (eye worm) hypothetical protein 0.0053 0.0115 0.0115
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0142 0.0132
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.0092 0.0266 0.1025
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0061 0.0146 0.0052
Loa Loa (eye worm) hypothetical protein 0.0039 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.006 0.0142 0.0142
Toxoplasma gondii hypothetical protein 0.0183 0.0618 0.23
Brugia malayi Protein kinase domain containing protein 0.0133 0.0424 0.0414
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0241 0.0842 0.3325
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0051 0.0107 0.0387
Entamoeba histolytica protein kinase domain containing protein 0.0591 0.2198 1
Schistosoma mansoni serine/threonine protein kinase 0.0591 0.2198 0.8752
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0672 0.251 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0061 0.0146 0.0052
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0107 0.0387
Onchocerca volvulus 0.0158 0.0522 0.1628
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0058 0.0135 0.0498
Loa Loa (eye worm) AUR protein kinase 0.0591 0.2198 0.2198
Trichomonas vaginalis AGC family protein kinase 0.0591 0.2198 0.8687
Echinococcus granulosus roundabout 2 0.0039 0.006 0.0201
Echinococcus granulosus calcium activated potassium channel 0.0051 0.0107 0.0387
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.0135 0.0498
Trichomonas vaginalis conserved hypothetical protein 0.0183 0.0618 0.2033
Schistosoma mansoni hypothetical protein 0.0041 0.0066 0.0223
Loa Loa (eye worm) hypothetical protein 0.0026 0.001 0.001
Trichomonas vaginalis conserved hypothetical protein 0.0183 0.0618 0.2033
Echinococcus multilocularis aurora kinase A 0.0591 0.2198 0.8752
Echinococcus granulosus mitogen activated protein kinase 3 0.0061 0.0146 0.0541
Trichomonas vaginalis conserved hypothetical protein 0.0183 0.0618 0.2033
Trypanosoma cruzi cytochrome P450, putative 0.0075 0.0199 0.031
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0591 0.2198 1
Loa Loa (eye worm) CYP4Cod1 0.0075 0.0199 0.0199
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0241 0.0842 0.0842
Brugia malayi Cytochrome P450 family protein 0.0075 0.0199 0.0189
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0591 0.2198 1
Echinococcus granulosus neuroglian 0.0032 0.0032 0.0088
Entamoeba histolytica protein kinase , putative 0.0591 0.2198 1
Entamoeba histolytica protein kinase, putative 0.0591 0.2198 1
Schistosoma mansoni serine/threonine protein kinase 0.0241 0.0842 0.3325
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0051 0.0107 0.0387
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0142 0.0132
Loa Loa (eye worm) hypothetical protein 0.2607 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0183 0.0618 0.2033
Schistosoma mansoni nephrin 0.0032 0.0032 0.0088
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0061 0.0146 0.0146
Entamoeba histolytica protein kinase, putative 0.0591 0.2198 1
Loa Loa (eye worm) TTK protein kinase 0.0672 0.251 0.251
Onchocerca volvulus 0.0183 0.0618 0.2033
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0107 0.0387
Echinococcus granulosus c-Jun N-terminal kinases 0.0241 0.0842 0.3325
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0061 0.0146 0.0052
Brugia malayi Protein kinase domain containing protein 0.0672 0.251 0.2503
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0061 0.0146 0.0052
Schistosoma mansoni serine/threonine protein kinase 0.0061 0.0146 0.0541
Brugia malayi hypothetical protein 0.0183 0.0618 0.0608
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0068 0.0058
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0058 0.0135 0.0135
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0107 0.0387
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0051 0.0107 0.0387
Trichomonas vaginalis CAMK family protein kinase 0.0133 0.0424 0.1216
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0107 0.0387
Loa Loa (eye worm) hypothetical protein 0.0033 0.0038 0.0038
Echinococcus multilocularis roundabout 2 0.0039 0.006 0.0201

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.5821 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 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

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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