Detailed information for compound 1291165

Basic information

Technical information
  • TDR Targets ID: 1291165
  • Name: 1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)s ulfonyl]-N-(3,5-dimethylphenyl)piperidine-4-c arboxamide
  • MW: 469.596 | Formula: C25H31N3O4S
  • H donors: 1 H acceptors: 4 LogP: 2.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CC(N2C(=O)C)C)Nc1cc(C)cc(c1)C
  • InChi: 1S/C25H31N3O4S/c1-16-11-17(2)13-22(12-16)26-25(30)20-7-9-27(10-8-20)33(31,32)23-5-6-24-21(15-23)14-18(3)28(24)19(4)29/h5-6,11-13,15,18,20H,7-10,14H2,1-4H3,(H,26,30)
  • InChiKey: AUGOMZZKCZKSOG-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(1-acetyl-2-methyl-indolin-5-yl)sulfonyl-N-(3,5-dimethylphenyl)piperidine-4-carboxamide
  • 1-[(1-acetyl-2-methyl-5-indolinyl)sulfonyl]-N-(3,5-dimethylphenyl)-4-piperidinecarboxamide
  • 1-(1-acetyl-2-methyl-indolin-5-yl)sulfonyl-N-(3,5-dimethylphenyl)isonipecotamide
  • N-(3,5-dimethylphenyl)-1-[(1-ethanoyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642

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
Echinococcus granulosus protein jagged 1 0.0017 0.0456 0.1537
Echinococcus multilocularis protein jagged 1 0.0017 0.0456 0.1537
Schistosoma mansoni slit 0.0017 0.0456 0.159
Onchocerca volvulus 0.0017 0.0456 0.2437
Echinococcus granulosus protein jagged 1 0.0017 0.0456 0.1537
Treponema pallidum nitrogen fixation protein (rnfC) 0.0018 0.0489 1
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0218 0.0201
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0079 0.2868 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0141 0.0434
Schistosoma mansoni acyl carrier protein 0.0005 0.0018 0.0062
Brugia malayi Delta serrate ligand family protein 0.0017 0.0456 0.0439
Brugia malayi EGF-like domain containing protein 0.0017 0.0456 0.0439
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0079 0.2868 0.2856
Onchocerca volvulus Peroxidase homolog 0.0052 0.1816 1
Brugia malayi EGF-like domain containing protein 0.0017 0.0456 0.0439
Chlamydia trachomatis acyl carrier protein 0.0005 0.0018 0.5
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0017 0.0456 0.0439
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Loa Loa (eye worm) animal heme peroxidase 0.0052 0.1816 0.1802
Echinococcus multilocularis fat cadherin tumor suppressor 0.0017 0.0456 0.1537
Loa Loa (eye worm) hypothetical protein 0.0052 0.1816 0.1802
Echinococcus granulosus peroxidasin 0.0052 0.1816 0.6309
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0079 0.2868 1
Echinococcus multilocularis neurogenic locus notch protein 0.0017 0.0456 0.1537
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0005 0.0018 0.5
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0017 0.0456 0.159
Schistosoma mansoni hypothetical protein 0.0005 0.0018 0.0062
Schistosoma mansoni peroxidasin 0.0052 0.1816 0.6332
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0079 0.2868 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1816 0.1802
Schistosoma mansoni notch 0.0017 0.0456 0.159
Brugia malayi Animal haem peroxidase family protein 0.0052 0.1816 0.1802
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0005 0.0018 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.1154 0.1138
Schistosoma mansoni hypothetical protein 0.0017 0.0456 0.159
Schistosoma mansoni cell polarity protein 0.0017 0.0456 0.159
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0141 0.0493
Brugia malayi EGF-like domain containing protein 0.0017 0.0456 0.0439
Schistosoma mansoni hypothetical protein 0.0017 0.0456 0.159
Onchocerca volvulus Peroxidasin homolog 0.0052 0.1816 1
Brugia malayi Peroxidasin 0.0052 0.1816 0.1802
Loa Loa (eye worm) animal heme peroxidase 0.0052 0.1816 0.1802
Onchocerca volvulus 0.0017 0.0456 0.2437
Echinococcus granulosus neurogenic locus notch protein 4 0.0017 0.0456 0.1537
Brugia malayi Muscle positioning protein 4 0.0017 0.0456 0.0439
Brugia malayi Animal haem peroxidase family protein 0.0052 0.1816 0.1802
Brugia malayi EGF-like domain containing protein 0.0017 0.0456 0.0439
Echinococcus multilocularis cpg binding protein 0.0037 0.1231 0.4255
Schistosoma mansoni hypothetical protein 0.0017 0.0456 0.159
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0005 0.0018 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.1231 0.4291
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Echinococcus multilocularis fibropellin Ia 0.0017 0.0456 0.1537
Loa Loa (eye worm) animal heme peroxidase 0.0052 0.1816 0.1802
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Loa Loa (eye worm) hypothetical protein 0.0052 0.1816 0.1802
Echinococcus granulosus protein jagged 2 0.0017 0.0456 0.1537
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1154 0.1138
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Loa Loa (eye worm) hypothetical protein 0.0052 0.1816 0.1802
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0079 0.2868 1
Plasmodium vivax acyl carrier protein, putative 0.0005 0.0018 0.5
Echinococcus multilocularis neurogenic locus protein delta 0.0017 0.0456 0.1537
Schistosoma mansoni hypothetical protein 0.0017 0.0456 0.159
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.0005 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0224 0.0722
Onchocerca volvulus 0.0052 0.1816 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0005 0.0018 0.5
Brugia malayi Animal haem peroxidase family protein 0.0052 0.1816 0.1802
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Onchocerca volvulus Neurogenic locus notch homolog 0.0017 0.0456 0.2437
Onchocerca volvulus 0.0052 0.1816 1
Echinococcus multilocularis slit 2 protein 0.0017 0.0456 0.1537
Loa Loa (eye worm) hypothetical protein 0.0052 0.1816 0.1802
Brugia malayi Blistered cuticle protein 3 0.0052 0.1816 0.1802
Schistosoma mansoni septate junction protein 0.0017 0.0456 0.159
Echinococcus multilocularis protein jagged 2 0.0017 0.0456 0.1537
Echinococcus multilocularis notch 0.0017 0.0456 0.1537
Loa Loa (eye worm) hypothetical protein 0.0052 0.1816 0.1802
Brugia malayi GCC2 and GCC3 family protein 0.0017 0.0456 0.0439
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0079 0.2868 1
Onchocerca volvulus Peroxidase homolog 0.0052 0.1816 1
Plasmodium falciparum acyl carrier protein 0.0005 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Echinococcus granulosus notch 0.0017 0.0456 0.1537
Brugia malayi Calcium binding EGF domain containing protein 0.0017 0.0456 0.0439
Brugia malayi EGF-like domain containing protein 0.0017 0.0456 0.0439
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0017 0.0456 0.2437
Echinococcus multilocularis neurogenic locus notch protein 4 0.0017 0.0456 0.1537
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0141 0.0434
Loa Loa (eye worm) hypothetical protein 0.0052 0.1816 0.1802
Echinococcus granulosus neurogenic locus notch protein 0.0017 0.0456 0.1537
Echinococcus granulosus protein jagged 2 0.0017 0.0456 0.1537
Onchocerca volvulus 0.0052 0.1816 1
Echinococcus granulosus neurogenic locus notch protein 0.0017 0.0456 0.1537
Loa Loa (eye worm) Notch2 0.0017 0.0456 0.0439
Onchocerca volvulus Chorion peroxidase homolog 0.0052 0.1816 1
Brugia malayi EGF-like domain containing protein 0.0017 0.0456 0.0439
Echinococcus multilocularis neurogenic locus protein delta 0.0017 0.0456 0.1537
Loa Loa (eye worm) hypothetical protein 0.0052 0.1816 0.1802
Schistosoma mansoni notch 0.0017 0.0456 0.159
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Brugia malayi Calcium binding EGF domain containing protein 0.0017 0.0456 0.0439
Brugia malayi EGF-like domain containing protein 0.0017 0.0456 0.0439
Schistosoma mansoni notch 0.0017 0.0456 0.159
Onchocerca volvulus 0.0017 0.0456 0.2437
Schistosoma mansoni peroxidasin 0.0052 0.1816 0.6332
Echinococcus multilocularis protein jagged 1 0.0017 0.0456 0.1537
Loa Loa (eye worm) blistered cuticle protein 3 0.0052 0.1816 0.1802
Loa Loa (eye worm) hypothetical protein 0.0052 0.1816 0.1802
Toxoplasma gondii EGF family domain-containing protein 0.0017 0.0456 0.1872
Giardia lamblia High cysteine protein 0.0017 0.0456 0.5
Echinococcus granulosus neurogenic locus protein delta 0.0017 0.0456 0.1537
Onchocerca volvulus 0.0035 0.1154 0.6317
Schistosoma mansoni hypothetical protein 0.0017 0.0456 0.159
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0141 0.0434
Entamoeba histolytica acyl-CoA synthetase, putative 0.0005 0.0018 0.5
Brugia malayi hypothetical protein 0.0052 0.1816 0.1802
Mycobacterium ulcerans membrane protein ComEA 0.0018 0.0489 0.1654
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0224 0.0206
Onchocerca volvulus Putative cubilin 0.0017 0.0456 0.2437
Loa Loa (eye worm) hypothetical protein 0.0052 0.1816 0.1802
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.2664 0.9288
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Brugia malayi Cadherin domain containing protein 0.0017 0.0456 0.0439
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0005 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0079 0.2868 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.2359 1
Schistosoma mansoni notch 0.0017 0.0456 0.159
Brugia malayi Calcium binding EGF domain containing protein 0.0017 0.0456 0.0439
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0141 0.0434
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0079 0.2868 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0018 0.0489 0.1654
Echinococcus granulosus cpg binding protein 0.0037 0.1231 0.4255
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0079 0.2868 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Echinococcus multilocularis neurogenic locus notch protein 0.0017 0.0456 0.1537
Loa Loa (eye worm) hypothetical protein 0.0052 0.1816 0.1802
Schistosoma mansoni notch 0.0017 0.0456 0.159
Echinococcus granulosus slit 2 protein 0.0017 0.0456 0.1537
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0005 0.0018 0.5
Brugia malayi Animal haem peroxidase family protein 0.0052 0.1816 0.1802
Brugia malayi notch-like transmembrane receptor 0.0017 0.0456 0.0439
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0079 0.2868 0.2856
Echinococcus granulosus fibropellin Ia 0.0017 0.0456 0.1537
Echinococcus multilocularis peroxidasin 0.0052 0.1816 0.6309
Loa Loa (eye worm) hypothetical protein 0.0052 0.1816 0.1802
Loa Loa (eye worm) notch protein 0.0017 0.0456 0.0439
Schistosoma mansoni notch 0.0017 0.0456 0.159
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0005 0.0018 0.5
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0042 0.1448 0.7951
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Schistosoma mansoni laminin gamma-3 chain 0.0017 0.0456 0.159
Mycobacterium leprae conserved hypothetical protein 0.0005 0.0018 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0224 0.0722
Loa Loa (eye worm) hypothetical protein 0.0052 0.1816 0.1802
Schistosoma mansoni hypothetical protein 0.0017 0.0456 0.159
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0079 0.2868 1
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0079 0.2868 1
Echinococcus granulosus neural cadherin 0.0017 0.0456 0.1537
Loa Loa (eye worm) animal heme peroxidase 0.0052 0.1816 0.1802
Echinococcus multilocularis neural cadherin 0.0017 0.0456 0.1537
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0079 0.2868 1
Onchocerca volvulus 0.0017 0.0456 0.2437
Mycobacterium leprae Probable polyketide synthase Pks1 0.0005 0.0018 0.5
Onchocerca volvulus Dual oxidase homolog 0.0052 0.1816 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439
Mycobacterium leprae Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0005 0.0018 0.5
Schistosoma mansoni hypothetical protein 0.0017 0.0456 0.159
Brugia malayi Animal haem peroxidase family protein 0.0052 0.1816 0.1802
Onchocerca volvulus 0.0017 0.0456 0.2437
Schistosoma mansoni cpg binding protein 0.0037 0.1231 0.4291
Onchocerca volvulus Peroxidasin homolog 0.0052 0.1816 1
Echinococcus granulosus delta-like protein 1 0.0017 0.0456 0.1537
Brugia malayi Cadherin domain containing protein 0.0017 0.0456 0.0439
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0079 0.2868 1
Schistosoma mansoni cpg binding protein 0.0035 0.1154 0.4023
Loa Loa (eye worm) hypothetical protein 0.0052 0.1816 0.1802
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0079 0.2868 1
Mycobacterium leprae Polyketide synthase Pks13 0.0005 0.0018 0.5
Onchocerca volvulus Slit protein homolog 0.0017 0.0456 0.2437
Loa Loa (eye worm) hypothetical protein 0.0017 0.0456 0.0439

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 75.193 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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