Detailed information for compound 1203457

Basic information

Technical information
  • TDR Targets ID: 1203457
  • Name: hydron; pyridin-3-yl furan-2-carboxylate; chl oride
  • MW: 225.628 | Formula: C10H8ClNO3
  • H donors: 0 H acceptors: 2 LogP: 2.46 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccco1)Oc1cccnc1.Cl
  • InChi: 1S/C10H7NO3.ClH/c12-10(9-4-2-6-13-9)14-8-3-1-5-11-7-8;/h1-7H;1H
  • InChiKey: LOZPDDOQLJRAQS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • pyridin-3-yl furan-2-carboxylate hydrochloride
  • hydron; 3-pyridyl furan-2-carboxylate; chloride
  • 3-pyridyl furan-2-carboxylate hydrochloride
  • 2-furancarboxylic acid 3-pyridyl ester hydrochloride
  • 2-furancarboxylic acid 3-pyridyl ester; hydron; chloride
  • furan-2-carboxylic acid 3-pyridyl ester; hydron; chloride
  • furan-2-carboxylic acid 3-pyridyl ester hydrochloride
  • MLS000036347
  • SMR000034091

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0.1132 0.0577
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0067 0.162 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.091 0.2733
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.1132 0.3399
Echinococcus granulosus lamin dm0 0.0027 0.0416 0.0416
Onchocerca volvulus 0.0043 0.091 1
Echinococcus multilocularis lamin 0.0027 0.0416 0.0416
Echinococcus multilocularis musashi 0.0027 0.0416 0.0416
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0067 0.162 0.162
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0067 0.162 0.162
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.1132 0.0747
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.162 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0172 0.4755 1
Schistosoma mansoni hypothetical protein 0.0052 0.1155 0.077
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0172 0.4755 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0172 0.4755 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.091 0.091
Schistosoma mansoni hypothetical protein 0.0348 1 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0172 0.4755 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.091 0.2733
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.091 0.0515
Loa Loa (eye worm) hypothetical protein 0.0043 0.091 0.2733
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.1132 0.0577
Echinococcus multilocularis mitogen activated protein kinase 3 0.0051 0.1132 0.1132
Loa Loa (eye worm) beta-lactamase 0.0043 0.091 0.2733
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0172 0.4755 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0172 0.4755 1
Echinococcus granulosus intermediate filament protein 0.0027 0.0416 0.0416
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.333 1
Brugia malayi MAP kinase sur-1 0.0051 0.1132 0.2311
Loa Loa (eye worm) hypothetical protein 0.0027 0.0416 0.125
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0.1132 0.0577
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0172 0.4755 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.091 0.2733
Echinococcus granulosus mitogen activated protein kinase 3 0.0051 0.1132 0.1132
Echinococcus granulosus mitogen activated protein kinase 0.0051 0.1132 0.1132
Schistosoma mansoni hypothetical protein 0.0348 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.091 0.2733
Leishmania major dihydroorotate dehydrogenase 0.0172 0.4755 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.091 0.0515
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0172 0.4755 1
Brugia malayi MH2 domain containing protein 0.0125 0.333 0.6975
Schistosoma mansoni dihydroorotate dehydrogenase 0.0172 0.4755 0.4527
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0067 0.162 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0067 0.162 0.162
Echinococcus multilocularis mitogen activated protein kinase 0.0051 0.1132 0.1132
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.162 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.162 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0416 0.125
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0172 0.4755 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0172 0.4755 0.5496
Brugia malayi beta-lactamase 0.0043 0.091 0.1841
Giardia lamblia Kinase, CMGC MAPK 0.0051 0.1132 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.091 0.091
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0416 0.125
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.333 1
Echinococcus granulosus lamin 0.0027 0.0416 0.0416
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.1132 0.3123
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.162 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0172 0.4755 1
Trypanosoma brucei protein kinase, putative 0.0051 0.1132 0.0577
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0.1132 0.0577
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.1132 0.3123
Echinococcus multilocularis geminin 0.0348 1 1
Brugia malayi intermediate filament protein 0.0027 0.0416 0.0793
Brugia malayi Zinc finger, C2H2 type family protein 0.0067 0.162 0.3347
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.1132 0.3123
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0.1132 0.0577
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0416 0.0793
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7907 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.1132 0.0577
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0172 0.4755 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0043 0.0128
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0067 0.162 0.1847
Onchocerca volvulus 0.0043 0.091 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0067 0.162 0.162
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0.1132 0.0577
Brugia malayi beta-lactamase family protein 0.0043 0.091 0.1841
Echinococcus multilocularis lamin dm0 0.0027 0.0416 0.0416
Loa Loa (eye worm) hypothetical protein 0.0026 0.0402 0.1206
Brugia malayi beta-lactamase family protein 0.0043 0.091 0.1841
Loa Loa (eye worm) hypothetical protein 0.0043 0.091 0.2733
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.1132 0.3123
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.091 0.2733
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.091 0.1841
Onchocerca volvulus 0.0043 0.091 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.1132 0.0577
Plasmodium falciparum dihydroorotate dehydrogenase 0.0172 0.4755 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.162 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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