Detailed information for compound 1130288

Basic information

Technical information
  • TDR Targets ID: 1130288
  • Name: N-(3-acetylphenyl)-4-(azepane-1-carbonyl)-1,2 ,5-trimethylpyrrole-3-sulfonamide
  • MW: 431.548 | Formula: C22H29N3O4S
  • H donors: 1 H acceptors: 4 LogP: 2.33 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1c(C)n(c(c1S(=O)(=O)Nc1cccc(c1)C(=O)C)C)C)N1CCCCCC1
  • InChi: 1S/C22H29N3O4S/c1-15-20(22(27)25-12-7-5-6-8-13-25)21(16(2)24(15)4)30(28,29)23-19-11-9-10-18(14-19)17(3)26/h9-11,14,23H,5-8,12-13H2,1-4H3
  • InChiKey: VDGIBVZXGFTNNV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-acetylphenyl)-4-(azepane-1-carbonyl)-1,2,5-trimethyl-pyrrole-3-sulfonamide
  • N-(3-acetylphenyl)-4-(1-azepanyl-oxomethyl)-1,2,5-trimethyl-3-pyrrolesulfonamide
  • 4-(azepan-1-ylcarbonyl)-N-(3-ethanoylphenyl)-1,2,5-trimethyl-pyrrole-3-sulfonamide
  • G243-1739
  • NCGC00129601-01

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
Brugia malayi Nuclear hormone receptor family member nhr-1 0.003 0.0148 0.0348
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0047 0.0386 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0148 0.0348
Brugia malayi Nuclear hormone receptor family member nhr-3 0.003 0.0148 0.0348
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0105 0.1192 0.4801
Schistosoma mansoni acetolactate synthase 0.0279 0.3601 0.3504
Echinococcus granulosus nuclear factor of activated T cells 5 0.0073 0.0739 0.0599
Brugia malayi Nuclear hormone receptor family member nhr-41 0.003 0.0148 0.0348
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0105 0.1192 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.003 0.0148 0.0348
Brugia malayi Steroid receptor seven-up type 2 0.003 0.0148 0.0348
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0124 0.1456 0.1328
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0187 0.2321 0.4994
Brugia malayi Nuclear hormone receptor family member nhr-31 0.003 0.0148 0.0348
Loa Loa (eye worm) ILVBL protein 0.0198 0.2472 1
Onchocerca volvulus Protein ultraspiracle homolog 0.003 0.0148 0.5
Brugia malayi ecdysteroid receptor 0.003 0.0148 0.0348
Treponema pallidum pyruvate oxidoreductase 0.0047 0.0386 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0148 0.0348
Mycobacterium ulcerans hypothetical protein 0.0326 0.426 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0148 0.0348
Schistosoma mansoni microtubule-associated protein tau 0.0739 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0469 0.1101
Brugia malayi Nuclear hormone receptor family member nhr-40 0.003 0.0148 0.0348
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0148 0.0348
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0469 0.1101
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0124 0.1456 0.1328
Echinococcus multilocularis thyroid hormone receptor alpha 0.0155 0.1878 0.1756
Schistosoma mansoni thyroid hormone receptor 0.0155 0.1878 0.1756
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0047 0.0386 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0148 0.0348
Brugia malayi nuclear receptor NHR-88 0.003 0.0148 0.0348
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.015 0.5
Schistosoma mansoni acetolactate synthase 0.0279 0.3601 0.3504
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0047 0.0386 0.5
Schistosoma mansoni thyroid hormone receptor 0.0155 0.1878 0.1756
Plasmodium falciparum acyl-CoA synthetase 0.0187 0.2321 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0047 0.0386 0.5
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0105 0.1192 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0326 0.426 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0187 0.2321 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0187 0.2321 1
Brugia malayi steroid hormone receptor 0.003 0.0148 0.0348
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0469 0.138
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0047 0.0386 0.5
Onchocerca volvulus Bile acid receptor homolog 0.003 0.0148 0.5
Mycobacterium ulcerans hypothetical protein 0.0105 0.1192 0.208
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0047 0.0386 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0148 0.0348
Brugia malayi nuclear hormone receptor 0.003 0.0148 0.0348
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0187 0.2326 0.937
Schistosoma mansoni hypothetical protein 0.0037 0.0234 0.0087
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0326 0.426 1
Schistosoma mansoni hypothetical protein 0.0124 0.1456 0.1328
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0234 0.055
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0326 0.426 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0187 0.2321 0.4994
Loa Loa (eye worm) hypothetical protein 0.0037 0.0234 0.037
Mycobacterium ulcerans acetolactate synthase 0.0187 0.2321 0.4994
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0105 0.1192 1
Echinococcus multilocularis microtubule associated protein 2 0.0739 1 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0326 0.426 1
Brugia malayi photoreceptor-specific nuclear receptor 0.003 0.0148 0.0348
Onchocerca volvulus 0.003 0.0148 0.5
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0326 0.426 1
Brugia malayi Nuclear hormone receptor-like 1 0.003 0.0148 0.0348
Brugia malayi hypothetical protein 0.003 0.015 0.0352
Brugia malayi Nuclear hormone receptor family member nhr-49 0.003 0.0148 0.0348
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0105 0.1192 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.014 0.1666 0.3304
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0073 0.0739 0.0599
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein 0.0326 0.426 1
Loa Loa (eye worm) hypothetical protein 0.003 0.015 0.0006
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0047 0.0386 0.5
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0058 0.0533 0.0378
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0326 0.426 1
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0047 0.0386 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.003 0.0148 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0469 0.138

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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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