Detailed information for compound 830428

Basic information

Technical information
  • TDR Targets ID: 830428
  • Name: N-(4-methylphenyl)-1-(1-phenyl-5-pyrrol-1-ylp yrazole-4-carbonyl)piperidine-4-carboxamide
  • MW: 453.536 | Formula: C27H27N5O2
  • H donors: 1 H acceptors: 3 LogP: 3.78 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)C(=O)c1cnn(c1n1cccc1)c1ccccc1)Nc1ccc(cc1)C
  • InChi: 1S/C27H27N5O2/c1-20-9-11-22(12-10-20)29-25(33)21-13-17-31(18-14-21)27(34)24-19-28-32(23-7-3-2-4-8-23)26(24)30-15-5-6-16-30/h2-12,15-16,19,21H,13-14,17-18H2,1H3,(H,29,33)
  • InChiKey: FSJJYIIRGUSNIB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(4-methylphenyl)-1-(1-phenyl-5-pyrrol-1-yl-pyrazole-4-carbonyl)piperidine-4-carboxamide
  • N-(4-methylphenyl)-1-[oxo-[1-phenyl-5-(1-pyrrolyl)-4-pyrazolyl]methyl]-4-piperidinecarboxamide
  • N-(4-methylphenyl)-1-(1-phenyl-5-pyrrol-1-yl-pyrazole-4-carbonyl)isonipecotamide
  • N-(4-methylphenyl)-1-(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)carbonyl-piperidine-4-carboxamide
  • C883-0820
  • NCGC00114028-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0053 0.0729 0.1647
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0053 0.0729 1
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0042 0.0042
Echinococcus multilocularis smad 0.001 0.0042 0.0094
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0053 0.0729 0.0729
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.0464 0.0464
Chlamydia trachomatis D-amino acid dehydrogenase 0.0053 0.0729 0.5
Schistosoma mansoni smad 0.001 0.0042 0.0042
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase GlpD2 0.0053 0.0729 0.0603
Schistosoma mansoni NAD dehydrogenase 0.0053 0.0729 0.0729
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0053 0.0729 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0134 0.0134
Schistosoma mansoni smad1 5 8 and 0.001 0.0042 0.0042
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0053 0.0729 1
Brugia malayi MH2 domain containing protein 0.001 0.0042 0.0094
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.0464 0.1048
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0053 0.0729 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0387 0.0387
Loa Loa (eye worm) Smad1 0.001 0.0042 0.0042
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0053 0.0729 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0053 0.012
Brugia malayi MH1 domain containing protein 0.001 0.0042 0.0094
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0053 0.0729 1
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0636 1 1
Schistosoma mansoni hypothetical protein 0.0058 0.0812 0.0812
Brugia malayi RE18450p 0.0053 0.0729 0.1647
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0426 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0729 0.0729
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.0053 0.0729 0.0729
Schistosoma mansoni Smad4 0.001 0.0042 0.0042
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.4425 1
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0053 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0286 0.4425 0.4425
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0042 0.0094
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0042 0.0094
Loa Loa (eye worm) hypothetical protein 0.0009 0.0023 0.0023
Brugia malayi MH2 domain containing protein 0.001 0.0042 0.0094
Schistosoma mansoni smad1 5 8 and 0.001 0.0042 0.0042
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0053 0.0729 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.0464 0.1048
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0053 0.0729 0.1647
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0053 0.0053
Brugia malayi MH2 domain containing protein 0.0144 0.2177 0.4921
Leishmania major hypothetical protein, conserved 0.0053 0.0729 1
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0053 0.0053
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.0464 0.1048
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0053 0.0729 1
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0053 0.0729 0.5
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0053 0.0729 0.5
Schistosoma mansoni survival motor neuron protein 0.0058 0.0812 0.0812
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0053 0.0729 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0053 0.012
Echinococcus multilocularis Smad4 0.001 0.0042 0.0094
Brugia malayi Smad1 0.001 0.0042 0.0094
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0042 0.0042
Schistosoma mansoni fad oxidoreductase 0.0053 0.0729 0.0729
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0053 0.0729 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.4425 1
Schistosoma mansoni d-amino acid oxidase 0.0636 1 1
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0053 0.0729 0.1647
Loa Loa (eye worm) hypothetical protein 0.0053 0.0729 0.0729
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0134 0.0134
Mycobacterium ulcerans thiamine biosynthesis oxidoreductase ThiO 0.0053 0.0729 0.0603
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0053 0.0729 1
Loa Loa (eye worm) CYP4Cod1 0.0016 0.0134 0.0134
Brugia malayi Cytochrome P450 family protein 0.0016 0.0134 0.0303
Schistosoma mansoni fad oxidoreductase 0.0053 0.0729 0.0729
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0053 0.0729 0.1647
Toxoplasma gondii hypothetical protein 0.0053 0.0729 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0053 0.012
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0053 0.0729 0.1647
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0053 0.012
Brugia malayi Cytochrome P450 family protein 0.0016 0.0134 0.0303
Onchocerca volvulus 0.0058 0.0812 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0053 0.0053
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2177 0.2177
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0636 1 1
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0053 0.0729 0.0603
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0517 0.0517
Brugia malayi MH1 domain containing protein 0.001 0.0042 0.0094
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0053 0.0729 0.5
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0053 0.0729 0.1647
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0053 0.0729 0.0729
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0583 0.9157 1
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0517 0.0517
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase 0.0053 0.0729 0.0603
Echinococcus granulosus Smad4 0.001 0.0042 0.0094
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0042 0.0094
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0053 0.0729 1
Brugia malayi cDNA sequence BC016226 0.0053 0.0729 0.1647
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0426 1
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0053 0.0729 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0812 0.1834
Leishmania major hypothetical protein, conserved 0.0053 0.0729 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0053 0.0729 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0042 0.0042
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0042 0.0094
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0053 0.012
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2177 0.2177
Brugia malayi hypothetical protein 0.0286 0.4425 1
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0053 0.0729 1
Echinococcus granulosus smad 0.001 0.0042 0.0094
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0053 0.0729 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 29.0929 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (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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