Detailed information for compound 1276739

Basic information

Technical information
  • TDR Targets ID: 1276739
  • Name: 4-butanoyl-N-(2-pyridin-2-ylethyl)-1H-pyrrole -2-carboxamide
  • MW: 285.341 | Formula: C16H19N3O2
  • H donors: 2 H acceptors: 3 LogP: 1.76 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)c1c[nH]c(c1)C(=O)NCCc1ccccn1
  • InChi: 1S/C16H19N3O2/c1-2-5-15(20)12-10-14(19-11-12)16(21)18-9-7-13-6-3-4-8-17-13/h3-4,6,8,10-11,19H,2,5,7,9H2,1H3,(H,18,21)
  • InChiKey: JUGAEHLWPWYALR-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-butanoyl-N-[2-(2-pyridyl)ethyl]-1H-pyrrole-2-carboxamide
  • 4-(1-oxobutyl)-N-[2-(2-pyridyl)ethyl]-1H-pyrrole-2-carboxamide
  • 4-butyryl-N-[2-(2-pyridyl)ethyl]-1H-pyrrole-2-carboxamide
  • 4-butyryl-N-[2-(2-pyridinyl)ethyl]-1H-pyrrole-2-carboxamide
  • MLS000546532
  • SMR000179930
  • 8R-0297
  • Oprea1_551645

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva hypothetical protein 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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Brugia malayi exodeoxyribonuclease III family protein 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 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis ap endonuclease, putative 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica exodeoxyribonuclease III, putative 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis ap endonuclease, putative 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium knowlesi 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 vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0101 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0034 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0034 0.2687
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0101 1
Echinococcus granulosus aminopeptidase N 0.0083 0.02 0.2865
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0101 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0024 0.0015 0.0552
Brugia malayi mbt repeat family protein 0.0058 0.0121 0.0121
Brugia malayi Peptidase family M1 containing protein 0.0083 0.02 0.02
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0012 0.4344
Onchocerca volvulus 0.0058 0.0121 0.5717
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0034 0.3158
Brugia malayi Cytochrome P450 family protein 0.0023 0.0012 0.0012
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0012 0.0002
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0121 0.1671
Mycobacterium tuberculosis Possible exported protein 0.0913 0.2841 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0067 0.015 0.014
Loa Loa (eye worm) aminopeptidase N 0.0024 0.0015 0.0005
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0121 0.1051
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0012 0.0893
Loa Loa (eye worm) hypothetical protein 0.0074 0.0173 0.0163
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.001 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.001 0.001
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0121 0.1671
Loa Loa (eye worm) hypothetical protein 0.0066 0.0146 0.0136
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0121 0.1671
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.3164 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0034 1
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0121 0.1671
Loa Loa (eye worm) acetyltransferase 0.0175 0.0494 0.0485
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0088 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0146 0.1291
Leishmania major cytochrome p450-like protein 0.0023 0.0012 0.0893
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.0494 0.4587
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0034 0.3158
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0101 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0024 0.0015 0.2056
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0024 0.0015 0.0552
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0024 0.0015 0.0076
Loa Loa (eye worm) hypothetical protein 0.0058 0.0123 0.0113
Brugia malayi Cytochrome P450 family protein 0.0036 0.0052 0.0052
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0113 0.1557
Trypanosoma brucei Aminopeptidase M1, putative 0.0024 0.0015 0.2056
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0024 0.0015 0.0076
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.0088 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0024 0.0015 0.2056
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0024 0.0015 0.0076
Brugia malayi mbt repeat family protein 0.0058 0.0121 0.0121
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0024 0.0015 0.0048
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0024 0.0015 0.2056
Brugia malayi Peptidase family M1 containing protein 0.0024 0.0015 0.0015
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0146 0.2052
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0024 0.0015 0.0048
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.0015 0.0076
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0034 0.2687
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.0015 0.0076
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0113 0.098
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.0015 0.0076
Loa Loa (eye worm) hypothetical protein 0.003 0.0034 0.0025
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0024 0.0015 0.0076
Trypanosoma brucei Aminopeptidase M1, putative 0.0024 0.0015 0.2056
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0113 0.098
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0121 0.0111
Brugia malayi hypothetical protein 0.003 0.0034 0.0034
Loa Loa (eye worm) MBCTL1 0.0066 0.0146 0.0136
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.0479 0.7058
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.0494 0.7293
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0024 0.0015 0.0076
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0101 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0024 0.0015 0.2056
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0113 0.098
Schistosoma mansoni hypothetical protein 0.0355 0.1066 1
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0121 0.1051
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0012 0.0002
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0012 0.0893
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.0494 0.0494
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0113 0.1557
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.0015 0.0076
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.0121 0.5717
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0232 0.0674 1
Trypanosoma cruzi aminopeptidase, putative 0.0024 0.0015 0.2056
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.001 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0088 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0024 0.0015 0.0076
Onchocerca volvulus 0.0083 0.02 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0146 0.2052
Echinococcus multilocularis aminopeptidase N 0.0083 0.02 0.2865
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0012 0.0002
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0113 0.0104
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.0052 0.0042
Brugia malayi Cytochrome P450 family protein 0.0023 0.0012 0.0012
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0113 0.1557
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0121 0.1051
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0146 0.2052
Entamoeba histolytica aminopeptidase, putative 0.0024 0.0015 0.0649
Leishmania major hypothetical protein, conserved 0.003 0.0034 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0012 0.0893
Mycobacterium ulcerans aminopeptidase N PepN 0.0024 0.0015 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0113 0.1557
Loa Loa (eye worm) hypothetical protein 0.0058 0.0121 0.0111
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0146 0.0146
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0232 0.0674 1
Brugia malayi hypothetical protein 0.0024 0.0015 0.0015
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0101 0.1377
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0034 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0113 0.0113
Trypanosoma cruzi Aminopeptidase M1, putative 0.0024 0.0015 0.2056
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0146 0.2052

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0562 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) 70.7946 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: 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

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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