Detailed information for compound 1448906

Basic information

Technical information
  • TDR Targets ID: 1448906
  • Name: 3-(4-butoxyphenyl)-2H-pyrazole-4-carbaldehyde
  • MW: 244.289 | Formula: C14H16N2O2
  • H donors: 1 H acceptors: 2 LogP: 2.56 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOc1ccc(cc1)c1[nH]ncc1C=O
  • InChi: 1S/C14H16N2O2/c1-2-3-8-18-13-6-4-11(5-7-13)14-12(10-17)9-15-16-14/h4-7,9-10H,2-3,8H2,1H3,(H,15,16)
  • InChiKey: DJGWVBUFVDQWPI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(4-butoxyphenyl)-2H-pyrazole-4-carboxaldehyde
  • 3-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde
  • MLS000682812
  • SMR000312169

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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 mansoni ap endonuclease 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
Brugia malayi exodeoxyribonuclease III family protein 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
Theileria parva hypothetical protein 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 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
Toxoplasma gondii exonuclease III APE 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 parvum conserved hypothetical protein 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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 DNA-(apurinic or apyrimidinic site) lyase 2, 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Trichomonas vaginalis ap endonuclease, 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Treponema pallidum exodeoxyribonuclease (exoA) 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
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0198 0.0473 0.0473
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0198 0.0473 1
Onchocerca volvulus 0.0198 0.0473 0.5
Loa Loa (eye worm) hypothetical protein 0.0198 0.0473 0.0473
Echinococcus multilocularis leukotriene A 4 hydrolase 0.373 1 1
Toxoplasma gondii aminopeptidase n, putative 0.0198 0.0473 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0198 0.0473 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0198 0.0473 1
Schistosoma mansoni hypothetical protein 0.0205 0.0491 0.0491
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0198 0.0473 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0198 0.0473 0.0473
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0198 0.0473 1
Trypanosoma cruzi aminopeptidase, putative 0.0198 0.0473 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0198 0.0473 0.0473
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0198 0.0473 0.0473
Onchocerca volvulus 0.0198 0.0473 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0198 0.0473 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0198 0.0473 0.0473
Brugia malayi Peptidase family M1 containing protein 0.0198 0.0473 0.1037
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0198 0.0473 1
Echinococcus multilocularis geminin 0.0205 0.0491 0.0491
Schistosoma mansoni aminopeptidase A (M01 family) 0.0198 0.0473 0.0473
Entamoeba histolytica aminopeptidase, putative 0.0198 0.0473 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0198 0.0473 1
Echinococcus granulosus geminin 0.0205 0.0491 0.0491
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0198 0.0473 1
Loa Loa (eye worm) leukotriene A4 hydrolase 0.373 1 1
Loa Loa (eye worm) aminopeptidase N 0.0198 0.0473 0.0473
Onchocerca volvulus 0.0198 0.0473 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0198 0.0473 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0198 0.0473 0.0473
Brugia malayi hypothetical protein 0.0198 0.0473 0.1037
Trypanosoma brucei Aminopeptidase M1, putative 0.0198 0.0473 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0198 0.0473 1
Brugia malayi Peptidase family M1 containing protein 0.0198 0.0473 0.1037
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0198 0.0473 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0198 0.0473 0.0473
Trypanosoma cruzi Aminopeptidase M1, putative 0.0198 0.0473 1
Brugia malayi TATA binding protein associated factor 0.0198 0.0473 0.1037
Trypanosoma brucei aminopeptidase, putative 0.0198 0.0473 1
Toxoplasma gondii aminopeptidase N, putative 0.0198 0.0473 1
Loa Loa (eye worm) hypothetical protein 0.0198 0.0473 0.0473
Mycobacterium ulcerans aminopeptidase N PepN 0.0198 0.0473 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.373 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0198 0.0473 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0198 0.0473 0.0473
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0198 0.0473 0.0473
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0198 0.0473 0.0473
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0198 0.0473 0.0473
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.258 0.258
Loa Loa (eye worm) hypothetical protein 0.0198 0.0473 0.0473
Trypanosoma cruzi aminopeptidase, putative 0.0198 0.0473 1
Echinococcus granulosus aminopeptidase N 0.0198 0.0473 0.0473
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0198 0.0473 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0198 0.0473 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0198 0.0473 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0198 0.0473 0.0473
Brugia malayi hypothetical protein 0.0198 0.0473 0.1037
Loa Loa (eye worm) peptidase family M1 containing protein 0.0198 0.0473 0.0473
Brugia malayi hypothetical protein 0.1715 0.4564 1
Echinococcus multilocularis aminopeptidase N 0.0198 0.0473 0.0473
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0198 0.0473 0.0473
Loa Loa (eye worm) TATA binding protein associated factor 0.0198 0.0473 0.0473
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0198 0.0473 0.0473
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0198 0.0473 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0198 0.0473 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0198 0.0473 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0198 0.0473 0.0473
Schistosoma mansoni hypothetical protein 0.0205 0.0491 0.0491
Toxoplasma gondii aminopeptidase N protein 0.0198 0.0473 1
Brugia malayi Peptidase family M1 containing protein 0.0198 0.0473 0.1037

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1158 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 14.575 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) 16.3535 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] 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) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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

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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