Detailed information for compound 1431532

Basic information

Technical information
  • TDR Targets ID: 1431532
  • Name: [2-[(2-chlorophenyl)amino]-2-oxoethyl] 1-oxid opyridin-1-ium-4-carboxylate
  • MW: 306.701 | Formula: C14H11ClN2O4
  • H donors: 1 H acceptors: 3 LogP: 1.24 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1Cl)COC(=O)c1cc[n+](cc1)[O-]
  • InChi: 1S/C14H11ClN2O4/c15-11-3-1-2-4-12(11)16-13(18)9-21-14(19)10-5-7-17(20)8-6-10/h1-8H,9H2,(H,16,18)
  • InChiKey: AVTQUHSUWZHYRJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[(2-chlorophenyl)amino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate
  • 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[(2-chlorophenyl)amino]-2-oxoethyl] ester
  • 1-oxidopyridin-1-ium-4-carboxylic acid [2-[(2-chlorophenyl)amino]-2-keto-ethyl] ester
  • ZINC03313597
  • Enamine_004798
  • T0512-6159
  • MLS001018343
  • SMR000354636

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0272 0.7191 0.717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0272 0.7191 0.717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0218 0.5588 0.5555
Trichomonas vaginalis PIKK family atypical protein kinase 0.0197 0.4948 0.491
Loa Loa (eye worm) hypothetical protein 0.0035 0.0076 0.0076
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0366 1 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0272 0.7191 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0106 0.2204 0.123
Trichomonas vaginalis PIKK family atypical protein kinase 0.0123 0.2713 0.2659
Loa Loa (eye worm) hypothetical protein 0.0046 0.0403 0.0403
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0069 0.111 0.0978
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0091 0.1768 0.1646
Schistosoma mansoni immunophilin 0.0106 0.2204 0.2005
Trichomonas vaginalis PIKK family atypical protein kinase 0.0069 0.111 0.1045
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0366 1 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0291 0.7766 0.7649
Loa Loa (eye worm) FKBP5 protein 0.0106 0.2204 0.2204
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0069 0.111 0.0647
Trichomonas vaginalis immunophilin, putative 0.0106 0.2204 0.2146
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0106 0.2204 0.2204
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0366 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0106 0.2204 0.2088
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0366 1 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0366 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.064 0.064
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0053 0.064 0.0501
Trichomonas vaginalis PIKK family atypical protein kinase 0.0272 0.7191 0.717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0245 0.6391 0.6364
Trichomonas vaginalis PIKK family atypical protein kinase 0.0272 0.7191 0.717
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0106 0.2204 0.2088
Trichomonas vaginalis PIKK family atypical protein kinase 0.0291 0.7757 0.774
Leishmania major fk506-binding protein 1-like protein 0.0106 0.2204 0.1798
Schistosoma mansoni hypothetical protein 0.0053 0.064 0.0401
Brugia malayi FAT domain containing protein 0.0053 0.064 0.0501
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0069 0.111 0.0884
Schistosoma mansoni immunophilin 0.0106 0.2204 0.2005
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0069 0.111 0.0978
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0106 0.2204 0.2146
Trichomonas vaginalis PIKK family atypical protein kinase 0.0272 0.7191 0.717
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0106 0.2204 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0106 0.2204 0.2088
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0123 0.2713 0.2407
Trichomonas vaginalis PIKK family atypical protein kinase 0.0123 0.2713 0.2659
Loa Loa (eye worm) hypothetical protein 0.0077 0.1347 0.1347
Trypanosoma cruzi target of rapamycin kinase 3 0.0291 0.7766 0.7672
Trichomonas vaginalis PIKK family atypical protein kinase 0.0197 0.4948 0.491
Trichomonas vaginalis PIKK family atypical protein kinase 0.0366 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0197 0.4957 0.4919
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0106 0.2204 0.2146
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0123 0.2713 0.2605
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0106 0.2204 0.2088
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0152 0.359 0.3256
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0069 0.111 0.0978
Loa Loa (eye worm) phosphatidylinositol 3 0.0366 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0403 0.0332
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0123 0.2713 0.2528
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0366 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.0147 0.0147
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0091 0.1768 0.1646
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0106 0.2204 0.2088
Trichomonas vaginalis PIKK family atypical protein kinase 0.0216 0.5523 0.549
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0123 0.2713 0.2605
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0069 0.111 0.0737
Trichomonas vaginalis PIKK family atypical protein kinase 0.0237 0.6154 0.6125
Loa Loa (eye worm) hypothetical protein 0.0075 0.1271 0.1271
Trichomonas vaginalis fk506-binding protein, putative 0.0106 0.2204 0.2146
Loa Loa (eye worm) hypothetical protein 0.0091 0.1768 0.1768
Trichomonas vaginalis PIKK family atypical protein kinase 0.0366 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0106 0.2204 0.2005
Trypanosoma cruzi cytochrome P450, putative 0.0049 0.0495 0.0096
Loa Loa (eye worm) phosphatidylinositol 3 0.0123 0.2713 0.2713
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0366 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0403 0.0332
Trichomonas vaginalis PIKK family atypical protein kinase 0.0312 0.8397 0.8385
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0366 1 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0123 0.2713 0.2407
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0069 0.111 0.0978
Loa Loa (eye worm) hypothetical protein 0.0069 0.111 0.111
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0173 0.4222 0.392
Trichomonas vaginalis PIKK family atypical protein kinase 0.0291 0.7757 0.774
Trichomonas vaginalis PIKK family atypical protein kinase 0.0197 0.4948 0.491
Trichomonas vaginalis PIKK family atypical protein kinase 0.0272 0.7191 0.717
Trichomonas vaginalis conserved hypothetical protein 0.0077 0.1347 0.1283
Giardia lamblia GTOR 0.0366 1 1
Brugia malayi Cytochrome P450 family protein 0.0049 0.0495 0.0354
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0106 0.2204 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.0106 0.2204 0.1798
Trichomonas vaginalis PIKK family atypical protein kinase 0.0197 0.4957 0.4919
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0106 0.2204 0.123
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.0495 0.0495
Trichomonas vaginalis PIKK family atypical protein kinase 0.0291 0.7757 0.774
Leishmania major phosphatidylinositol 3-kinase, putative 0.0123 0.2713 0.2334
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0106 0.2204 0.1876
Loa Loa (eye worm) CYP4Cod1 0.0049 0.0495 0.0495
Echinococcus multilocularis fk506 binding protein 0.0106 0.2204 0.2088
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0069 0.111 0.0737
Trichomonas vaginalis PIKK family atypical protein kinase 0.0291 0.7757 0.774
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0106 0.2204 0.1798
Trichomonas vaginalis PIKK family atypical protein kinase 0.0069 0.111 0.1045
Trichomonas vaginalis PIKK family atypical protein kinase 0.0272 0.7191 0.717
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0366 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0106 0.2204 0.1876
Trichomonas vaginalis PIKK family atypical protein kinase 0.0197 0.4957 0.4919
Trichomonas vaginalis PIKK family atypical protein kinase 0.0069 0.111 0.1045
Trichomonas vaginalis PIKK family atypical protein kinase 0.0197 0.4957 0.4919
Echinococcus multilocularis serine protein kinase ATM 0.0069 0.111 0.0978
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0077 0.1347 0.039
Brugia malayi Cytochrome P450 family protein 0.0049 0.0495 0.0354
Trichomonas vaginalis PIKK family atypical protein kinase 0.0216 0.5523 0.549
Echinococcus granulosus serine protein kinase ATM 0.0069 0.111 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0291 0.7757 0.774
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0106 0.2204 0.1876
Trichomonas vaginalis PIKK family atypical protein kinase 0.0218 0.5588 0.5555
Schistosoma mansoni immunophilin 0.0091 0.1768 0.1558
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0106 0.2204 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0366 1 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.0069 0.111 0.0884
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.064 0.0571
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.0495 0.0495
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0106 0.2204 0.1876
Trypanosoma cruzi cytochrome P450, putative 0.0049 0.0495 0.0096
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0366 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0123 0.2713 0.2659
Trichomonas vaginalis PIKK family atypical protein kinase 0.0218 0.5588 0.5555
Trichomonas vaginalis PIKK family atypical protein kinase 0.0123 0.2713 0.2659
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0123 0.2713 0.2334
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0123 0.2713 0.2605
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0106 0.2204 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0366 1 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0123 0.2713 0.2334
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0291 0.7766 0.7649
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0106 0.2204 0.1798
Trichomonas vaginalis PIKK family atypical protein kinase 0.0098 0.1978 0.1919
Trichomonas vaginalis PIKK family atypical protein kinase 0.0123 0.2713 0.2659
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0123 0.2713 0.2334
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0053 0.064 0.0501

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 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) 23.1093 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.