Detailed information for compound 1223358

Basic information

Technical information
  • TDR Targets ID: 1223358
  • Name: 4-(3-methylbutanoyl)-N-(2-pyridin-2-ylethyl)- 1H-pyrrole-2-carboxamide
  • MW: 299.368 | Formula: C17H21N3O2
  • H donors: 2 H acceptors: 3 LogP: 2.19 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(=O)c1c[nH]c(c1)C(=O)NCCc1ccccn1)C
  • InChi: 1S/C17H21N3O2/c1-12(2)9-16(21)13-10-15(20-11-13)17(22)19-8-6-14-5-3-4-7-18-14/h3-5,7,10-12,20H,6,8-9H2,1-2H3,(H,19,22)
  • InChiKey: HRZMRHLNPUWMPX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(3-methylbutanoyl)-N-[2-(2-pyridyl)ethyl]-1H-pyrrole-2-carboxamide
  • 4-(3-methyl-1-oxobutyl)-N-[2-(2-pyridyl)ethyl]-1H-pyrrole-2-carboxamide
  • 4-isovaleryl-N-[2-(2-pyridyl)ethyl]-1H-pyrrole-2-carboxamide
  • 8R-0237
  • 4-(3-methylbutanoyl)-N-[2-(2-pyridinyl)ethyl]-1H-pyrrole-2-carboxamide
  • MLS000546927
  • SMR000180125
  • Oprea1_864395

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
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
Loa Loa (eye worm) hypothetical protein 0.0058 0.0123 0.0113
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0024 0.0015 0.0076
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
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
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
Loa Loa (eye worm) acetyltransferase 0.0175 0.0494 0.0485
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0121 0.1671
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
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
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
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0024 0.0015 0.0076
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
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0101 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0012 0.4344
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
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0024 0.0015 0.0552
Onchocerca volvulus 0.0058 0.0121 0.5717
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0101 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0034 1
Echinococcus granulosus aminopeptidase N 0.0083 0.02 0.2865
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0034 0.2687
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0101 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0034 1
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) angiotensin-converting enzyme family protein 0.3164 1 1
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
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
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0121 0.1671
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0012 0.0002
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
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
Brugia malayi Cytochrome P450 family protein 0.0023 0.0012 0.0012
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
Echinococcus multilocularis aminopeptidase N 0.0083 0.02 0.2865
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0012 0.0002
Trypanosoma cruzi Aminopeptidase M1, putative 0.0024 0.0015 0.2056
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0146 0.2052
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
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
Leishmania major hypothetical protein, conserved 0.003 0.0034 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0012 0.0893
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
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.0479 0.7058
Loa Loa (eye worm) MBCTL1 0.0066 0.0146 0.0136
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0121 0.0111
Brugia malayi hypothetical protein 0.003 0.0034 0.0034
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.0494 0.7293
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
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
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
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.001 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0024 0.0015 0.2056
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0088 1
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.0494 0.0494
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.0015 0.0076
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0113 0.1557
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0232 0.0674 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.0121 0.5717
Schistosoma mansoni hypothetical protein 0.0355 0.1066 1
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0121 0.1051
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) cytochrome P450 family protein 0.0023 0.0012 0.0002
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0012 0.0893

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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