Detailed information for compound 1288678

Basic information

Technical information
  • TDR Targets ID: 1288678
  • Name: (2,6-dibromo-4-nitrophenyl) pyridine-3-carbox ylate
  • MW: 401.995 | Formula: C12H6Br2N2O4
  • H donors: 0 H acceptors: 4 LogP: 3.47 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cc(cc(c1OC(=O)c1cccnc1)Br)[N+](=O)[O-]
  • InChi: 1S/C12H6Br2N2O4/c13-9-4-8(16(18)19)5-10(14)11(9)20-12(17)7-2-1-3-15-6-7/h1-6H
  • InChiKey: UZYKCOXMFXNHEG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2,6-dibromo-4-nitro-phenyl) pyridine-3-carboxylate
  • 3-pyridinecarboxylic acid (2,6-dibromo-4-nitrophenyl) ester
  • nicotinic acid (2,6-dibromo-4-nitro-phenyl) ester
  • 2,6-dibromo-4-nitrophenyl nicotinate
  • MLS000584157
  • SMR000203320
  • ZINC01509538
  • Oprea1_216119

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens corticotropin releasing hormone binding protein No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens corticotropin releasing hormone receptor 2 No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tar DNA-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
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tar DNA-binding protein 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
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 2 438 aa 383 aa 26.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1527 0.2195
Echinococcus multilocularis GPCR, family 2 0.0038 0.0107 0.0154
Trypanosoma brucei polo-like protein kinase 0.0114 0.2917 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.6266 1
Schistosoma mansoni hypothetical protein 0.0038 0.0107 0.0171
Echinococcus granulosus GPCR family 2 0.0038 0.0107 0.0154
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.2917 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.2917 1
Brugia malayi jmjC domain containing protein 0.0043 0.0274 0.0274
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.2917 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.3151 0.3151
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.2917 0.4193
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1527 0.2437
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.051 0.0733
Echinococcus granulosus tar DNA binding protein 0.0076 0.1527 0.2195
Schistosoma mansoni hypothetical protein 0.0038 0.0107 0.0171
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2917 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.1527 0.1527
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0223 0.6956 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.2917 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.9042 0.9042
Brugia malayi jmjC domain containing protein 0.0115 0.2963 0.2963
Schistosoma mansoni hypothetical protein 0.0205 0.6266 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0274 0.0437
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1527 0.1527
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.2917 0.2917
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1527 0.2437
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.1742 0.1742
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.2917 0.4655
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.2963 0.4259
Schistosoma mansoni hypothetical protein 0.0038 0.0107 0.0171
Brugia malayi TAR-binding protein 0.0076 0.1527 0.1527
Schistosoma mansoni hypothetical protein 0.0038 0.0107 0.0171
Schistosoma mansoni kinase 0.0058 0.0842 0.1344
Loa Loa (eye worm) hypothetical protein 0.0082 0.1742 0.1742
Schistosoma mansoni hypothetical protein 0.0082 0.1742 0.278
Brugia malayi follicle stimulating hormone receptor 0.028 0.9042 0.9042
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.0107 0.0154
Echinococcus granulosus geminin 0.0205 0.6266 0.9008
Echinococcus granulosus jumonji domain containing protein 0.0049 0.051 0.0733
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0274 0.0394
Brugia malayi RNA binding protein 0.0076 0.1527 0.1527
Giardia lamblia Kinase, PLK 0.0114 0.2917 1
Loa Loa (eye worm) hypothetical protein 0.006 0.093 0.093
Loa Loa (eye worm) latrophilin receptor protein 2 0.0038 0.0107 0.0107
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2917 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0038 0.0107 0.0107
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0274 0.0437
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2917 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0274 0.0274
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2917 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.2917 0.5
Schistosoma mansoni jumonji domain containing protein 0.0092 0.2086 0.3329
Echinococcus multilocularis geminin 0.0205 0.6266 0.9008
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1527 0.1527
Loa Loa (eye worm) hypothetical protein 0.0038 0.0107 0.0107
Brugia malayi Latrophilin receptor protein 2 0.0038 0.0107 0.0107
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2917 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0274 0.0394
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0223 0.6956 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2917 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2917 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.2963 0.4259
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.2917 0.2917
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1527 0.2437
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0038 0.0107 0.0154
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1527 0.2437
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.2917 0.4193
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1386 0.1386
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1527 0.1527
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.3151 0.3151
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1527 0.2437

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 9.69 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0058 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.2562 uM PUBCHEM_BIOASSAY: qHTS for antagonists of the Thyroid Stimulation Hormone Receptor: Hit Validation in Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5733 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] 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) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 18.8876 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (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) = 28.1171 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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