Detailed information for compound 790835

Basic information

Technical information
  • TDR Targets ID: 790835
  • Name: 1-(2,1,3-benzoxadiazol-7-ylsulfonyl)-N-(4-pro pan-2-ylphenyl)piperidine-4-carboxamide
  • MW: 428.505 | Formula: C21H24N4O4S
  • H donors: 1 H acceptors: 5 LogP: 2.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(cc1)NC(=O)C1CCN(CC1)S(=O)(=O)c1cccc2c1non2)C
  • InChi: 1S/C21H24N4O4S/c1-14(2)15-6-8-17(9-7-15)22-21(26)16-10-12-25(13-11-16)30(27,28)19-5-3-4-18-20(19)24-29-23-18/h3-9,14,16H,10-13H2,1-2H3,(H,22,26)
  • InChiKey: RLPQZQUTOYIAOX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(2,1,3-benzoxadiazol-7-ylsulfonyl)-N-(4-isopropylphenyl)piperidine-4-carboxamide
  • 1-(2,1,3-benzoxadiazol-7-ylsulfonyl)-N-(4-isopropylphenyl)-4-piperidinecarboxamide
  • 1-benzofurazan-4-ylsulfonyl-N-(4-isopropylphenyl)isonipecotamide
  • C259-0447
  • NCGC00106439-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni tar DNA-binding protein 0.0203 0.3603 0.3584
Schistosoma mansoni hypothetical protein 0.0032 0.0382 0.0354
Brugia malayi hypothetical protein 0.002 0.0143 0.0248
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.1717 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0675 0.0648
Brugia malayi CXXC zinc finger family protein 0.003 0.0342 0.0595
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0719 0.0692
Schistosoma mansoni hypothetical protein 0.007 0.1091 0.1065
Loa Loa (eye worm) hypothetical protein 0.0032 0.0382 0.0666
Brugia malayi TAR-binding protein 0.0203 0.3603 0.6272
Echinococcus multilocularis peregrin 0.0032 0.0372 0.0343
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.0852 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0104 0.1738 0.1714
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.1717 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0675 0.0648
Schistosoma mansoni hypothetical protein 0.0032 0.0382 0.0354
Onchocerca volvulus 0.0316 0.5744 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.1702 0.2964
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.1717 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0104 0.1738 0.1714
Brugia malayi mbt repeat family protein 0.005 0.0719 0.1252
Echinococcus granulosus cpg binding protein 0.0032 0.0374 0.0346
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0083 0.0054
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0675 0.0648
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0346 0.3421
Echinococcus multilocularis dnaJ subfamily B 0.043 0.7899 0.7892
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.0531 0.0503
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.1717 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.1717 1
Echinococcus granulosus peregrin 0.0032 0.0372 0.0343
Brugia malayi hypothetical protein 0.003 0.0346 0.0603
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0382 0.0666
Echinococcus granulosus jumonji domain containing protein 0.0044 0.0607 0.0579
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0346 0.9318
Onchocerca volvulus Serine\/threonine kinase homolog 0.0103 0.1717 0.2545
Onchocerca volvulus Alhambra homolog 0.0032 0.0372 0.0055
Toxoplasma gondii PHD-finger domain-containing protein 0.0032 0.0372 0.3749
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.1091 0.19
Echinococcus multilocularis histone acetyltransferase MYST2 0.0057 0.085 0.0823
Brugia malayi PHD-finger family protein 0.0032 0.0372 0.0647
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0198 0.3506 0.3487
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0675 0.0648
Loa Loa (eye worm) hypothetical protein 0.005 0.0719 0.1252
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0057 0.085 0.148
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0083 0.0054
Plasmodium vivax hypothetical protein, conserved 0.0032 0.0372 1
Brugia malayi jmjC domain containing protein 0.0104 0.1738 0.3026
Schistosoma mansoni hypothetical protein 0.0032 0.0382 0.0354
Entamoeba histolytica serine/threonine protein kinase, putative 0.0103 0.1717 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.1702 0.2964
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0675 0.1175
Schistosoma mansoni cpg binding protein 0.0032 0.0374 0.0346
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0346 0.1611
Brugia malayi RNA recognition motif domain containing protein 0.0203 0.3603 0.6272
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0346 0.9318
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.1702 0.2964
Echinococcus multilocularis cpg binding protein 0.0032 0.0374 0.0346
Brugia malayi F/Y-rich N-terminus family protein 0.002 0.0142 0.0247
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.1717 1
Echinococcus multilocularis polycomb protein SCMH1 0.005 0.0719 0.0692
Loa Loa (eye worm) PHD-finger family protein 0.0032 0.0372 0.0647
Loa Loa (eye worm) TAR-binding protein 0.0203 0.3603 0.6272
Brugia malayi serine/threonine-protein kinase plk-2 0.0103 0.1717 0.2989
Onchocerca volvulus 0.005 0.0719 0.0698
Brugia malayi hypothetical protein 0.0316 0.5744 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0083 0.0054
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0083 0.5
Echinococcus granulosus dnaJ subfamily B 0.043 0.7899 0.7892
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0083 0.0054
Echinococcus multilocularis SAM and MBT domain containing protein 0.005 0.0719 0.0692
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0719 0.0692
Schistosoma mansoni kinase 0.0052 0.076 0.0733
Trypanosoma brucei polo-like protein kinase 0.0103 0.1717 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.1702 0.2964
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0018 0.0109 0.008
Loa Loa (eye worm) MBCTL1 0.0057 0.085 0.148
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0064 0.0982 0.0955
Toxoplasma gondii PHD-finger domain-containing protein 0.0032 0.0372 0.3749
Echinococcus granulosus PHD finger protein rhinoceros 0.0032 0.0372 0.0343
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.0083 0.2197
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0203 0.3603 0.6272
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.1717 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0198 0.3506 0.3487
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0103 0.1717 0.1692
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0382 0.0666
Schistosoma mansoni tar DNA-binding protein 0.0203 0.3603 0.3584
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0.0083 0.2197
Giardia lamblia Kinase, PLK 0.0103 0.1717 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.1011 0.176
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0083 0.0054
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.0498 0.047
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0382 0.0354
Loa Loa (eye worm) hypothetical protein 0.003 0.0346 0.0603
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0346 0.1611
Echinococcus multilocularis tar DNA binding protein 0.0203 0.3603 0.3584
Schistosoma mansoni tar DNA-binding protein 0.0203 0.3603 0.3584
Schistosoma mansoni cpg binding protein 0.003 0.0342 0.0314
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0675 0.1175
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0382 0.0354
Echinococcus multilocularis jumonji domain containing protein 0.0044 0.0607 0.0579
Schistosoma mansoni hypothetical protein 0.0541 1 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0057 0.085 0.0823
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.0531 0.0503
Loa Loa (eye worm) hypothetical protein 0.007 0.1091 0.19
Echinococcus granulosus GPCR family 2 0.0032 0.0382 0.0354
Echinococcus multilocularis geminin 0.0541 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0346 0.9318
Schistosoma mansoni hypothetical protein 0.0032 0.0382 0.0354
Schistosoma mansoni hypothetical protein 0.0541 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0382 0.0354
Loa Loa (eye worm) jmjC domain-containing protein 0.004 0.0531 0.0924
Schistosoma mansoni tar DNA-binding protein 0.0203 0.3603 0.3584
Echinococcus multilocularis PHD finger protein rhinoceros 0.0032 0.0372 0.0343
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0342 0.0595
Echinococcus granulosus histone acetyltransferase MYST2 0.0057 0.085 0.0823
Loa Loa (eye worm) hypothetical protein 0.0032 0.0372 0.0647
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0675 0.0648
Schistosoma mansoni myelin transcription factor 1 myt1 0.0057 0.085 0.0823
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0382 0.0354
Loa Loa (eye worm) RNA binding protein 0.0203 0.3603 0.6272
Loa Loa (eye worm) hypothetical protein 0.0316 0.5744 1
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.1717 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0675 0.0648
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0382 0.0666
Schistosoma mansoni cpg binding protein 0.0032 0.0374 0.0346
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0103 0.1717 0.1692
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0675 0.0648
Schistosoma mansoni jumonji domain containing protein 0.0083 0.1334 0.1308
Brugia malayi RNA binding protein 0.0203 0.3603 0.6272
Plasmodium falciparum phd finger protein, putative 0.0032 0.0372 1
Schistosoma mansoni hypothetical protein 0.043 0.7899 0.7892
Echinococcus granulosus lysine specific demethylase 5A 0.004 0.0531 0.0503
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0083 0.0145
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0103 0.1717 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.085 0.148
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.1717 1
Brugia malayi mbt repeat family protein 0.005 0.0719 0.1252
Leishmania major hypothetical protein, conserved 0.003 0.0346 0.1611
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0083 0.0054
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.005 0.0719 0.0698
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0032 0.0372 0.0343
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.005 0.0719 0.0692
Brugia malayi Bromodomain containing protein 0.0032 0.0372 0.0647
Brugia malayi isocitrate dehydrogenase 0.0017 0.0083 0.0145
Schistosoma mansoni tar DNA-binding protein 0.0203 0.3603 0.3584
Echinococcus granulosus SAM and MBT domain containing protein 0.005 0.0719 0.0692
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0057 0.085 0.0823
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0346 0.1611
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0083 0.0054
Loa Loa (eye worm) mbt repeat family protein 0.005 0.0719 0.1252
Echinococcus granulosus tar DNA binding protein 0.0203 0.3603 0.3584
Schistosoma mansoni hypothetical protein 0.0305 0.5533 0.552
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0103 0.1717 0.2989
Loa Loa (eye worm) hypothetical protein 0.0054 0.0801 0.1394
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0083 0.0145
Schistosoma mansoni hypothetical protein 0.0032 0.0372 0.0343
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.1717 0.1692
Echinococcus granulosus polycomb protein SCMH1 0.005 0.0719 0.0692
Echinococcus multilocularis GPCR, family 2 0.0032 0.0382 0.0354
Brugia malayi jmjC domain containing protein 0.004 0.0531 0.0924

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 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
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

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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