Detailed information for compound 1394590

Basic information

Technical information
  • TDR Targets ID: 1394590
  • Name: 1-(2-cyanoethyl)-3-phenyl-N-(phenylmethyl)pyr azole-4-carboxamide
  • MW: 330.383 | Formula: C20H18N4O
  • H donors: 1 H acceptors: 3 LogP: 2.29 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCn1cc(c(n1)c1ccccc1)C(=O)NCc1ccccc1
  • InChi: 1S/C20H18N4O/c21-12-7-13-24-15-18(19(23-24)17-10-5-2-6-11-17)20(25)22-14-16-8-3-1-4-9-16/h1-6,8-11,15H,7,13-14H2,(H,22,25)
  • InChiKey: FTJMZPMBOJTPSL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-cyanoethyl)-3-phenyl-N-(phenylmethyl)-4-pyrazolecarboxamide
  • N-(benzyl)-1-(2-cyanoethyl)-3-phenyl-pyrazole-4-carboxamide
  • ZINC03355987
  • T5281802
  • MLS000675513
  • N-benzyl-1-(2-cyanoethyl)-3-phenyl-1H-pyrazole-4-carboxamide
  • SMR000295771

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Endonuclease G 0.0041 0.0449 0.3511
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.053 0.4152
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0068 0.1277 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0068 0.1277 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.1277 0.3468
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0068 0.1277 0.3468
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0068 0.1277 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0996 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.053 0.144
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0068 0.1277 0.3468
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0996 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Schistosoma mansoni hypothetical protein 0.0146 0.3683 1
Onchocerca volvulus 0.0146 0.3683 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0068 0.1277 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0057 0.0951 0.7444
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.053 0.144
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Trypanosoma cruzi endonuclease G, putative 0.0041 0.0449 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.1277 0.3468
Echinococcus multilocularis ectonucleotide 0.0057 0.0951 0.7444
Schistosoma mansoni endonuclease related 0.0041 0.0449 0.1218
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0996 0.7796
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0996 0.2225
Brugia malayi Thrombospondin type 1 domain containing protein 0.0146 0.3683 1
Onchocerca volvulus 0.0068 0.1277 0.3468
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 1 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0996 0.2225
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Onchocerca volvulus 0.0068 0.1277 0.3468
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0146 0.3683 1
Trypanosoma cruzi endonuclease G, putative 0.0041 0.0449 0.5
Loa Loa (eye worm) hypothetical protein 0.0118 0.2822 0.7663
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0068 0.1277 0.3468
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0996 0.2704
Echinococcus granulosus ectonucleotide 0.0057 0.0951 0.7444
Treponema pallidum fructose-bisphosphate aldolase 0.0353 1 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0068 0.1277 0.3468
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0068 0.1277 0.3468
Brugia malayi endonuclease G, mitochondrial precursor 0.0041 0.0449 0.1218
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0996 0.7796
Onchocerca volvulus Huntingtin homolog 0.0118 0.2822 0.7663
Loa Loa (eye worm) hypothetical protein 0.0118 0.2822 0.7663
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0068 0.1277 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0068 0.1277 1
Trypanosoma brucei endonuclease G, putative 0.0041 0.0449 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0996 0.2704
Brugia malayi hypothetical protein 0.0118 0.2822 0.7663
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0041 0.0449 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0996 0.2225
Onchocerca volvulus Huntingtin homolog 0.0118 0.2822 0.7663
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.4476 1
Trypanosoma brucei endonuclease G, putative 0.0041 0.0449 0.5
Trypanosoma brucei endonuclease G, putative 0.0041 0.0449 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.053 0.4152
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0057 0.0951 0.7444
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0068 0.1277 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.4476 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.1277 0.3468
Brugia malayi hypothetical protein 0.0043 0.053 0.144
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0041 0.0449 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0068 0.1277 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.4476 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0068 0.1277 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0068 0.1277 1
Echinococcus granulosus Endonuclease G 0.0041 0.0449 0.3511
Loa Loa (eye worm) hypothetical protein 0.0057 0.0951 0.2582
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0068 0.1277 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5174 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) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8114 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 (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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