Detailed information for compound 1196994

Basic information

Technical information
  • TDR Targets ID: 1196994
  • Name: ZINC05898043
  • MW: 327.338 | Formula: C16H17N5O3
  • H donors: 0 H acceptors: 5 LogP: 1.76 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cc(ccc1N1CCN(CC1)c1ncccn1)C(=O)C
  • InChi: 1S/C16H17N5O3/c1-12(22)13-3-4-14(15(11-13)21(23)24)19-7-9-20(10-8-19)16-17-5-2-6-18-16/h2-6,11H,7-10H2,1H3
  • InChiKey: MSKDRZZSNKHSET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • T5293373

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 437 aa 397 aa 28.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) jmjC domain-containing protein 0.0067 0.1646 0.3142
Loa Loa (eye worm) phosphatidylinositol 3 0.0018 0.0075 0.0143
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0018 0.0075 0.008
Leishmania major mitochondrial DNA polymerase beta 0.0295 0.8887 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0004 0.0004
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.0764 0.1457
Trypanosoma cruzi target of rapamycin kinase 3 0.0018 0.0075 0.008
Schistosoma mansoni jumonji domain containing protein 0.0085 0.2201 0.2201
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0788 0.0788
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.1095 0.1228
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 0.5342 1
Brugia malayi hypothetical protein 0.0148 0.4203 0.8021
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0004 0.0004
Plasmodium falciparum phd finger protein, putative 0.0033 0.0546 1
Giardia lamblia Kinase, CMGC MAPK 0.005 0.1095 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.1134 0.2164
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1134 0.1134
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0026 0.0342 0.0342
Loa Loa (eye worm) hypothetical protein 0.018 0.524 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0024 0.0284 0.0316
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1051 0.2006
Leishmania major phosphatidylinositol kinase related protein, putative 0.0018 0.0076 0.0081
Brugia malayi jmjC domain containing protein 0.0039 0.0764 0.1457
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0033 0.0546 0.0546
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0048 0.1051 0.2006
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0295 0.8887 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 0.5342 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.1095 0.1228
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0018 0.0075 0.0075
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0.0546 0.4973
Echinococcus multilocularis geminin 0.033 1 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0018 0.0076 0.0081
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.0764 0.0764
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0.0546 0.4973
Schistosoma mansoni hypothetical protein 0.033 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1051 0.2006
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0831 0.0932
Loa Loa (eye worm) hypothetical protein 0.0021 0.0176 0.0337
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1134 0.1134
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1134 0.1134
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0831 0.0932
Leishmania major phosphatidylinositol 3-kinase, putative 0.0018 0.0075 0.008
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0004 0.0004
Brugia malayi isocitrate dehydrogenase 0.0015 0.0004 0.0007
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0018 0.0075 0.008
Echinococcus multilocularis peregrin 0.0033 0.0546 0.0546
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0026 0.0342 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0788 0.0788
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.1095 0.1095
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0107 0.2897 0.2897
Echinococcus multilocularis lysine specific demethylase 5A 0.0039 0.0764 0.0764
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.014 0.395 0.4442
Echinococcus multilocularis Aminotransferase class III 0.0026 0.0342 0.0342
Schistosoma mansoni hypothetical protein 0.033 1 1
Echinococcus granulosus jumonji domain containing protein 0.0045 0.0951 0.0951
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0831 0.0932
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.1095 0.1228
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0026 0.0342 0.0634
Entamoeba histolytica hypothetical protein 0.004 0.0788 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1095 0.1937
Loa Loa (eye worm) phosphatidylinositol 3 0.0018 0.0075 0.0143
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.1095 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1134 0.1134
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 0.8887 1
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.1095 0.1095
Toxoplasma gondii target of rapamycin (TOR), putative 0.0018 0.0075 0.065
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0018 0.0075 0.008
Loa Loa (eye worm) hypothetical protein 0.0033 0.0546 0.1043
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0107 0.2897 0.2897
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0184 0.5342 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0018 0.0075 0.0075
Mycobacterium ulcerans hypothetical protein 0.0156 0.4451 0.8218
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0004 0.0004
Plasmodium vivax hypothetical protein, conserved 0.0033 0.0546 1
Schistosoma mansoni serine/threonine protein kinase 0.005 0.1095 0.1095
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.1095 0.1228
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0026 0.0342 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 0.5342 1
Brugia malayi hypothetical protein 0.004 0.0788 0.1504
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0018 0.0075 0.008
Echinococcus granulosus ornithine aminotransferase 0.0026 0.0342 0.0342
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0018 0.0075 0.008
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0284 0.0398
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0018 0.0075 0.0143
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0026 0.0342 0.0634
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0565 0.1078
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.014 0.395 0.4442
Toxoplasma gondii FATC domain-containing protein 0.0024 0.0284 0.2572
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 0.8887 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0018 0.0075 0.008
Echinococcus multilocularis muscleblind protein 0.018 0.524 0.524
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1095 0.1937
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0831 0.0932
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0018 0.0075 0.008
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0764 0.0764
Mycobacterium ulcerans hypothetical protein 0.0184 0.5342 1
Echinococcus granulosus peregrin 0.0033 0.0546 0.0546
Mycobacterium tuberculosis Conserved hypothetical protein 0.0156 0.4451 0.8331
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0024 0.0284 0.0284
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.112 0.1256
Schistosoma mansoni hypothetical protein 0.004 0.0788 0.0788
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1134 0.1134
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1051 0.2006
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0026 0.0342 0.0634
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0018 0.0075 0.0075
Plasmodium vivax ornithine aminotransferase, putative 0.0026 0.0342 0.6233
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0004 0.0004
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0024 0.0284 0.0543
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0018 0.0075 0.008
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.1095 0.1228
Echinococcus granulosus serine protein kinase ATM 0.0024 0.0284 0.0284
Onchocerca volvulus 0.0148 0.4203 1
Entamoeba histolytica hypothetical protein 0.004 0.0788 1
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0342 0.0342
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.1095 0.1228
Toxoplasma gondii hypothetical protein 0.0048 0.1025 0.9362
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0004 0.0007
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.1095 0.1228
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0018 0.0075 0.0143
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.1095 0.2089
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.014 0.395 0.4442
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0018 0.0075 0.008
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0024 0.0284 0.0316
Loa Loa (eye worm) hypothetical protein 0.018 0.524 1
Brugia malayi MAP kinase sur-1 0.005 0.1095 0.2089
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0026 0.0342 0.31
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1134 0.1134
Entamoeba histolytica hypothetical protein 0.004 0.0788 1
Schistosoma mansoni hypothetical protein 0.0033 0.0546 0.0546
Echinococcus granulosus muscleblind protein 0.018 0.524 0.524
Brugia malayi Isocitrate dehydrogenase 0.0015 0.0004 0.0007
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0764 0.0764
Echinococcus multilocularis serine protein kinase ATM 0.0024 0.0284 0.0284
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0018 0.0075 0.008
Loa Loa (eye worm) PHD-finger family protein 0.0033 0.0546 0.1043
Brugia malayi jmjC domain containing protein 0.0107 0.2897 0.5527
Brugia malayi Bromodomain containing protein 0.0033 0.0546 0.1043
Brugia malayi PHD-finger family protein 0.0033 0.0546 0.1043
Echinococcus multilocularis jumonji domain containing protein 0.0045 0.0951 0.0951
Loa Loa (eye worm) hypothetical protein 0.0148 0.4203 0.8021
Entamoeba histolytica hypothetical protein 0.0024 0.0284 0.2939
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0018 0.0075 0.008
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0021 0.0176 0.0194
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1095 0.1937
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.1095 0.1095
Echinococcus multilocularis muscleblind protein 1 0.018 0.524 0.524
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.1134 0.2164
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0788 0.0788
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1095 0.1937
Brugia malayi Muscleblind-like protein 0.018 0.524 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1134 0.1134
Echinococcus granulosus mitogen activated protein kinase 0.005 0.1095 0.1095
Echinococcus multilocularis PHD finger protein rhinoceros 0.0033 0.0546 0.0546
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0018 0.0075 0.0075
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0026 0.0342 0.0653
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0342 0.0342
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0018 0.0075 0.0075
Entamoeba histolytica hypothetical protein 0.004 0.0788 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1284 0.2451
Loa Loa (eye worm) hypothetical protein 0.0033 0.0565 0.1078
Trypanosoma brucei protein kinase, putative 0.005 0.1095 0.1228
Giardia lamblia PHD finger protein 15 0.0033 0.0546 0.4624
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0026 0.0342 0.0634
Mycobacterium tuberculosis Probable aminotransferase 0.0184 0.5342 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0004 0.0004
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0018 0.0075 0.0075
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0018 0.0075 0.008
Schistosoma mansoni hypothetical protein 0.0033 0.0565 0.0565
Plasmodium falciparum ornithine aminotransferase 0.0026 0.0342 0.6233
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0018 0.0075 0.008
Echinococcus granulosus Aminotransferase class III 0.0026 0.0342 0.0342
Echinococcus granulosus PHD finger protein rhinoceros 0.0033 0.0546 0.0546

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 1.02 uM PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) > 150 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT-LT-ST RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
EC50 (functional) > 150 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
EC50 (functional) > 150 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Compounds Cytotoxic to BJeLR RAS-Dependent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
Potency (binding) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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