Detailed information for compound 1328630

Basic information

Technical information
  • TDR Targets ID: 1328630
  • Name: N-(4-cyanophenyl)-1-[[5-[(E)-2-(2-fluoropheny l)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl] piperidine-4-carboxamide
  • MW: 494.538 | Formula: C25H23FN4O4S
  • H donors: 1 H acceptors: 5 LogP: 3.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)NC(=O)C1CCN(CC1)S(=O)(=O)c1c(onc1C)/C=C/c1ccccc1F
  • InChi: 1S/C25H23FN4O4S/c1-17-24(23(34-29-17)11-8-19-4-2-3-5-22(19)26)35(32,33)30-14-12-20(13-15-30)25(31)28-21-9-6-18(16-27)7-10-21/h2-11,20H,12-15H2,1H3,(H,28,31)/b11-8+
  • InChiKey: BNSGQLUUOQTKMD-DHZHZOJOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(4-cyanophenyl)-1-[5-[(E)-2-(2-fluorophenyl)vinyl]-3-methyl-isoxazol-4-yl]sulfonyl-piperidine-4-carboxamide
  • N-(4-cyanophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)vinyl]-3-methyl-4-isoxazolyl]sulfonyl]-4-piperidinecarboxamide
  • N-(4-cyanophenyl)-1-[5-[(E)-2-(2-fluorophenyl)vinyl]-3-methyl-isoxazol-4-yl]sulfonyl-isonipecotamide
  • NCGC00132672-01
  • G637-0981

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi 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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0067 0.0383 0.0841
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0121 0.1062 0.2656
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0109 0.0909 0.2223
Brugia malayi MH2 domain containing protein 0.0249 0.2673 0.89
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0109 0.0909 0.2223
Echinococcus multilocularis ornithine aminotransferase 0.0046 0.0128 0.0128
Mycobacterium tuberculosis Probable dehydrogenase 0.0109 0.0909 0.2223
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.0143 0.5
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0046 0.0128 0.5
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0327 0.3644 1
Brugia malayi Latrophilin receptor protein 2 0.0067 0.0383 0.1277
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0327 0.3644 1
Echinococcus granulosus ornithine aminotransferase 0.0046 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.0144 0.1357 0.4244
Loa Loa (eye worm) MH2 domain-containing protein 0.0249 0.2673 0.8845
Schistosoma mansoni hypothetical protein 0.052 0.6067 0.6067
Brugia malayi latrophilin 2 splice variant baaae 0.0144 0.1357 0.4518
Schistosoma mansoni hypothetical protein 0.052 0.6067 0.6067
Schistosoma mansoni glutaminase 0.0276 0.3003 0.3003
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0067 0.0383 0.0383
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0294 0.0294
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0211 0.2195 0.7176
Loa Loa (eye worm) glutaminase 2 0.0276 0.3003 1
Trypanosoma brucei trypanothione reductase 0.0048 0.0143 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0109 0.0909 0.2223
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0067 0.0383 0.0383
Brugia malayi glutathione reductase 0.0048 0.0143 0.0476
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Toxoplasma gondii thioredoxin reductase 0.0048 0.0143 1
Echinococcus multilocularis ornithine aminotransferase 0.0046 0.0128 0.0128
Mycobacterium tuberculosis Probable reductase 0.0109 0.0909 0.2223
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0109 0.0909 0.2223
Plasmodium falciparum thioredoxin reductase 0.0048 0.0143 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0046 0.0128 0.5
Leishmania major trypanothione reductase 0.0048 0.0143 0.5
Echinococcus multilocularis geminin 0.052 0.6067 0.6067
Echinococcus multilocularis tumor protein p63 0.0408 0.4664 0.4664
Schistosoma mansoni hypothetical protein 0.0067 0.0383 0.0383
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0211 0.2195 0.7311
Echinococcus granulosus geminin 0.052 0.6067 0.6067
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0327 0.3644 1
Brugia malayi Thioredoxin reductase 0.0048 0.0143 0.0476
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0067 0.0383 0.0383
Echinococcus multilocularis GPCR, family 2 0.0067 0.0383 0.0383
Echinococcus granulosus tumor protein p63 0.0408 0.4664 0.4664
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0109 0.0909 0.2223
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0046 0.0128 0.0425
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.0143 0.0044
Loa Loa (eye worm) glutaminase 0.0276 0.3003 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0121 0.1062 0.2656
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Plasmodium vivax glutathione reductase, putative 0.0048 0.0143 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0143 0.0143
Schistosoma mansoni hypothetical protein 0.0067 0.0383 0.0383
Echinococcus multilocularis Aminotransferase class III 0.0046 0.0128 0.0128
Schistosoma mansoni hypothetical protein 0.0067 0.0383 0.0383
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0143 0.0143
Loa Loa (eye worm) latrophilin receptor protein 2 0.0067 0.0383 0.0841
Echinococcus granulosus GPCR family 2 0.0067 0.0383 0.0383
Brugia malayi glutaminase DH11.1 0.0276 0.3003 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0121 0.1062 0.2656
Loa Loa (eye worm) hypothetical protein 0.0149 0.142 0.4465
Brugia malayi hypothetical protein 0.0149 0.142 0.4729
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.0143 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0211 0.2195 0.7311
Echinococcus granulosus Aminotransferase class III 0.0046 0.0128 0.0128
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0067 0.0383 0.0383
Schistosoma mansoni hypothetical protein 0.0144 0.1357 0.1357
Mycobacterium ulcerans glutaminase 0.0276 0.3003 0.8176
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0046 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.0211 0.2195 0.7176
Schistosoma mansoni hypothetical protein 0.0067 0.0383 0.0383
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0327 0.3644 1
Plasmodium falciparum glutathione reductase 0.0048 0.0143 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0327 0.3644 1
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0249 0.2673 0.8845
Mycobacterium tuberculosis Probable oxidoreductase 0.0121 0.1062 0.2656
Loa Loa (eye worm) hypothetical protein 0.006 0.0294 0.0529
Mycobacterium ulcerans hypothetical protein 0.0327 0.3644 1
Onchocerca volvulus 0.0149 0.142 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0067 0.0383 0.1277

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 4.4668 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) 5.0119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] 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
Homo sapiens 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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