Detailed information for compound 1874820

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.324 | Formula: C16H18N2O6
  • H donors: 4 H acceptors: 5 LogP: -0.87 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccco1)NCCNCc1ccccc1.OC(=O)C(=O)O
  • InChi: 1S/C14H16N2O2.C2H2O4/c17-14(13-7-4-10-18-13)16-9-8-15-11-12-5-2-1-3-6-12;3-1(4)2(5)6/h1-7,10,15H,8-9,11H2,(H,16,17);(H,3,4)(H,5,6)
  • InChiKey: JNBYRYYULZFOKY-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 polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens CTD (carboxy-terminal domain, RNA polymerase II, polypeptide A) small phosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Carboxy terminal domain RNA polymerase II Get druggable targets OG5_127075 All targets in OG5_127075
Neospora caninum hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma japonicum CTD small phosphatase-like protein, putative Get druggable targets OG5_127075 All targets in OG5_127075
Toxoplasma gondii Dullard family phosphatase domain-containing protein Get druggable targets OG5_127075 All targets in OG5_127075
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium vivax NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium knowlesi NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Candida albicans Plasma membrane Sodium Response 1 Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis dullard protein, putative Get druggable targets OG5_127075 All targets in OG5_127075
Trypanosoma congolense TFIIF-stimulated CTD phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Babesia bovis Dullard-like phosphatase domain containing protein Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium yoelii NLI interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Theileria parva nuclear LIM interactor-interacting factor 1, putative Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium knowlesi NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma japonicum ko:K01090 protein phosphatase [EC3.1.3.16], putative Get druggable targets OG5_127075 All targets in OG5_127075
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Echinococcus multilocularis Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Echinococcus granulosus Carboxy terminal domain RNA polymerase II Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania donovani dullard-like phosphatase domain containing protein, putative Get druggable targets OG5_127075 All targets in OG5_127075
Loa Loa (eye worm) TAR-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
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma congolense hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma mansoni hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Entamoeba histolytica NLI interacting factor-like phosphatase domain-containing protein Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) Get druggable targets OG5_127075 All targets in OG5_127075
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma mansoni tar DNA-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
Candida albicans Plasma membrane Sodium Response 1 Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium berghei NLI interacting factor-like phosphatase Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Echinococcus granulosus CTD small phosphatase protein like Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis dullard protein, putative Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium berghei NLI interacting factor-like phosphatase Get druggable targets OG5_127075 All targets in OG5_127075
Giardia lamblia Nuclear LIM interactor-interacting factor 1 Get druggable targets OG5_127075 All targets in OG5_127075
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
Trichomonas vaginalis dullard protein, putative Get druggable targets OG5_127075 All targets in OG5_127075
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Brugia malayi Carboxy-terminal domain RNA polymerase II polypeptide A smallphosphatase 1 Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium yoelii NLI interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium falciparum NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Trypanosoma brucei Mitochondrial import inner membrane translocase subunit TIM50 Get druggable targets OG5_127075 All targets in OG5_127075
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
Plasmodium vivax NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma mansoni tar DNA-binding 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
Trypanosoma brucei TFIIF-stimulated CTD phosphatase, putative CTD (carboxy-terminal domain, RNA polymerase II, polypeptide A) small phosphatase 1 260 aa 263 aa 27.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.1379 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Schistosoma mansoni DNA polymerase eta 0.0023 0.1379 0.1379
Trypanosoma brucei unspecified product 0.0016 0.0206 0.1307
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.1379 1
Plasmodium vivax NLI interacting factor-like phosphatase, putative 0.0015 0.003 0.5
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) 0.0015 0.003 0.003
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.1379 1
Trypanosoma brucei unspecified product 0.0016 0.0206 0.1307
Brugia malayi TAR-binding protein 0.0076 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.1379 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.1379 0.1379
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1379 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1379 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1379 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1379 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0206 0.1307
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.1379 0.1379
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1379 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1379 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.1379 0.1353
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.1379 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1379 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.1379 0.1379
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1379 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.1379 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.003 0.003
Plasmodium vivax NLI interacting factor-like phosphatase, putative 0.0015 0.003 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1379 1
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.1379 0.1353
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.1379 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1379 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1379 1
Plasmodium falciparum NLI interacting factor-like phosphatase, putative 0.0015 0.003 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1379 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.1379 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1379 1
Trypanosoma brucei unspecified product 0.0023 0.1379 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1379 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.1379 0.1353
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1379 1
Leishmania major DNA polymerase kappa, putative 0.0023 0.1379 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1379 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1379 1
Echinococcus multilocularis dna polymerase kappa 0.0023 0.1379 0.1353
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Echinococcus granulosus dna polymerase eta 0.0023 0.1379 0.1353
Giardia lamblia DINP protein human, muc B family 0.0023 0.1379 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.1379 0.1353
Toxoplasma gondii Dullard family phosphatase domain-containing protein 0.0015 0.003 0.5
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) 0.0015 0.003 0.003
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1379 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1379 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0206 0.1307
Echinococcus multilocularis dna polymerase eta 0.0023 0.1379 0.1353
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.1379 0.1353
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0206 0.1307
Leishmania major DNA polymerase eta, putative 0.0023 0.1379 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.1379 0.1379

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.149 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120] ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 23.7781 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 Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 32.6427 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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