Detailed information for compound 1247459

Basic information

Technical information
  • TDR Targets ID: 1247459
  • Name: N-(1,3-benzodioxol-5-yl)pyridine-4-carboxamid e
  • MW: 242.23 | Formula: C13H10N2O3
  • H donors: 1 H acceptors: 2 LogP: 1.5 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccncc1)Nc1ccc2c(c1)OCO2
  • InChi: 1S/C13H10N2O3/c16-13(9-3-5-14-6-4-9)15-10-1-2-11-12(7-10)18-8-17-11/h1-7H,8H2,(H,15,16)
  • InChiKey: MEVFOXKUDRIVLT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1,3-benzodioxol-5-yl)-4-pyridinecarboxamide
  • N-(1,3-benzodioxol-5-yl)isonicotinamide
  • AG-690/34159017
  • ChemDiv3_005490
  • IDI1_023400
  • ZINC00214231
  • STK125551
  • EU-0083244
  • Oprea1_848038
  • BAS 01190410
  • N-Benzo[1,3]dioxol-5-yl-isonicotinamide
  • Oprea1_395824
  • MLS000104921
  • SMR000054851

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni tar DNA-binding protein 0.0134 0.1331 0.3659
Echinococcus granulosus snurportin 1 0.0298 0.3222 0.8965
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0255 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0374 0.0975
Leishmania major hypothetical protein, conserved 0.0028 0.0116 0.3906
Loa Loa (eye worm) hypothetical protein 0.0049 0.0357 0.0928
Onchocerca volvulus 0.004 0.0255 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0134 0.1331 0.3659
Loa Loa (eye worm) RNA binding protein 0.0134 0.1331 0.3659
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0374 0.0349
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0255 1
Leishmania major importin beta-1 subunit, putative 0.0023 0.005 0.105
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0111 0.3702
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0357 0.0994
Leishmania major hypothetical protein, conserved 0.004 0.0255 1
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0255 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0258 0.2767 1
Trichomonas vaginalis esterase, putative 0.004 0.0255 0.0643
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.033 0.3592 1
Mycobacterium leprae conserved hypothetical protein 0.004 0.0255 0.5
Schistosoma mansoni importin beta-1 0.0028 0.0111 0.0238
Echinococcus multilocularis snurportin 1 0.0298 0.3222 0.3205
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0255 0.0643
Loa Loa (eye worm) hypothetical protein 0.004 0.0255 0.0643
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0255 0.0643
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.005 0.0068
Loa Loa (eye worm) hypothetical protein 0.004 0.0255 0.0643
Brugia malayi beta-lactamase 0.004 0.0255 0.0711
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0374 0.0975
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0255 0.0711
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0374 0.0975
Loa Loa (eye worm) hypothetical protein 0.0028 0.0116 0.0251
Plasmodium falciparum importin beta, putative 0.0028 0.0111 0.9477
Mycobacterium ulcerans hypothetical protein 0.004 0.0255 0.5
Echinococcus granulosus tar DNA binding protein 0.0134 0.1331 0.3659
Brugia malayi beta-lactamase family protein 0.004 0.0255 0.0711
Brugia malayi hypothetical protein 0.0028 0.0116 0.0322
Loa Loa (eye worm) hypothetical protein 0.004 0.0255 0.0643
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0255 0.0643
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0116 0.3906
Trichomonas vaginalis importin beta-1, putative 0.0023 0.005 0.0068
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0026 0.0073
Loa Loa (eye worm) hypothetical protein 0.004 0.0255 0.0643
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0255 0.0643
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0374 0.0975
Schistosoma mansoni hypothetical protein 0.0298 0.3222 0.8965
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0116 1
Brugia malayi beta-lactamase family protein 0.004 0.0255 0.0711
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.005 0.0068
Mycobacterium ulcerans beta-lactamase 0.004 0.0255 0.5
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0026 0.5
Schistosoma mansoni serine/threonine protein kinase 0.033 0.3592 1
Onchocerca volvulus 0.004 0.0255 0.5
Brugia malayi RNA binding protein 0.0134 0.1331 0.3705
Brugia malayi Protein kinase domain containing protein 0.033 0.3592 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0177 0.0425
Brugia malayi TAR-binding protein 0.0134 0.1331 0.3705
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0255 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0255 0.0643
Echinococcus granulosus geminin 0.018 0.1866 0.5161
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0116 0.3906
Schistosoma mansoni tar DNA-binding protein 0.0134 0.1331 0.3659
Loa Loa (eye worm) beta-lactamase 0.004 0.0255 0.0643
Brugia malayi phosphoinositide-dependent protein kinase I 0.033 0.3592 1
Toxoplasma gondii ABC1 family protein 0.004 0.0255 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0374 0.0975
Echinococcus granulosus importin subunit beta 1 0.0028 0.0111 0.0238
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.033 0.3592 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0116 1
Entamoeba histolytica hypothetical protein 0.0023 0.005 0.0068
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0255 0.023
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0116 0.3906
Mycobacterium leprae Probable lipase LipE 0.004 0.0255 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0111 0.3702
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.033 0.3592 0.3575
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0177 0.0494
Trichomonas vaginalis AGC family protein kinase 0.033 0.3592 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.033 0.3592 1
Echinococcus multilocularis geminin 0.018 0.1866 0.1845
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0357 0.0928
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0116 0.3906
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0111 0.3702
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0374 0.0349
Plasmodium vivax importin-beta 2, putative 0.0028 0.0111 0.3702
Loa Loa (eye worm) TAR-binding protein 0.0134 0.1331 0.3659
Schistosoma mansoni hypothetical protein 0.0034 0.0177 0.0425
Schistosoma mansoni hypothetical protein 0.018 0.1866 0.5161
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0255 0.0643
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0255 0.0643
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0255 0.0643
Plasmodium vivax hypothetical protein, conserved 0.004 0.0255 1
Schistosoma mansoni hypothetical protein 0.018 0.1866 0.5161
Brugia malayi RNA recognition motif domain containing protein 0.0134 0.1331 0.3705
Loa Loa (eye worm) hypothetical protein 0.004 0.0255 0.0643
Onchocerca volvulus 0.004 0.0255 0.5
Schistosoma mansoni tar DNA-binding protein 0.0134 0.1331 0.3659
Loa Loa (eye worm) hypothetical protein 0.004 0.0255 0.0643
Schistosoma mansoni tar DNA-binding protein 0.0134 0.1331 0.3659
Entamoeba histolytica protein kinase, putative 0.033 0.3592 1
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0116 0.3906
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0298 0.3222 0.8965
Brugia malayi Importin beta-1 subunit 0.0028 0.0111 0.0309
Loa Loa (eye worm) hypothetical protein 0.0028 0.0111 0.0238
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0374 0.1041
Brugia malayi RNA, U transporter 1 0.0079 0.0704 0.196
Trichomonas vaginalis AGC family protein kinase 0.033 0.3592 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0357 0.0994
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0374 0.0975
Mycobacterium ulcerans lipase LipD 0.004 0.0255 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0255 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0255 0.0643
Trichomonas vaginalis AGC family protein kinase 0.033 0.3592 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.1331 0.3659
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.005 0.105
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0111 0.0085
Echinococcus multilocularis tar DNA binding protein 0.0134 0.1331 0.1308

Activities

Activity type Activity value Assay description Source Reference
EC50 (ADMET) = 25.294 um PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))] ChEMBL. No reference
EC50 (ADMET) > 116.046 um PUBCHEM_BIOASSAY: Luminescence-based counterscreen for activators of the Aryl Hydrocarbon Receptor (AHR): cell-based high throughput dose response screening assay for activators of the Pregnane X Receptor (PXR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))] ChEMBL. No reference
Potency (functional) 7.3753 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) 9.285 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: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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