Detailed information for compound 1405173

Basic information

Technical information
  • TDR Targets ID: 1405173
  • Name: N-(heptan-2-ylcarbamothioyl)-2-methyl-5-morph olin-4-ylsulfonylbenzamide
  • MW: 441.608 | Formula: C20H31N3O4S2
  • H donors: 2 H acceptors: 3 LogP: 3.87 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC(NC(=S)NC(=O)c1cc(ccc1C)S(=O)(=O)N1CCOCC1)C
  • InChi: 1S/C20H31N3O4S2/c1-4-5-6-7-16(3)21-20(28)22-19(24)18-14-17(9-8-15(18)2)29(25,26)23-10-12-27-13-11-23/h8-9,14,16H,4-7,10-13H2,1-3H3,(H2,21,22,24,28)
  • InChiKey: YYFPOZSPRNNRKJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methyl-N-(1-methylhexylcarbamothioyl)-5-morpholinosulfonyl-benzamide
  • 2-methyl-N-[(1-methylhexylamino)-thioxomethyl]-5-morpholinosulfonylbenzamide
  • 2-methyl-N-(1-methylhexylthiocarbamoyl)-5-morpholinosulfonyl-benzamide
  • N-(heptan-2-ylcarbamothioyl)-2-methyl-5-morpholin-4-ylsulfonyl-benzamide
  • T0513-3976
  • MLS000393357
  • SMR000243745

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus 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) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0038 0.076 0.5
Mycobacterium ulcerans amidase 0.0038 0.076 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1448 0.1381
Brugia malayi Amidase family protein 0.0038 0.076 0.0687
Loa Loa (eye worm) hypothetical protein 0.0016 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0286 0.9081 0.9081
Mycobacterium ulcerans amidase 0.0038 0.076 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0132 0.0132
Brugia malayi Amidase family protein 0.0038 0.076 0.0687
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0038 0.076 0.0741
Loa Loa (eye worm) hypothetical protein 0.0033 0.0586 0.0586
Schistosoma mansoni hypothetical protein 0.0058 0.1448 0.1334
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0132 0.0054
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0038 0.076 0.5
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0038 0.076 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0586 0.0512
Echinococcus multilocularis lamin dm0 0.0033 0.0586 0.0567
Echinococcus multilocularis lamin 0.0033 0.0586 0.0567
Brugia malayi putative amidase 0.0038 0.076 0.0687
Mycobacterium ulcerans amidase 0.0038 0.076 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.5549 0.5541
Mycobacterium ulcerans amidase 0.0038 0.076 0.5
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0038 0.076 0.5
Brugia malayi hypothetical protein 0.0286 0.9081 0.9074
Echinococcus multilocularis muscleblind protein 1 0.018 0.5549 0.5541
Echinococcus granulosus intermediate filament protein 0.0033 0.0586 0.0567
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0038 0.076 0.5
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0038 0.076 0.5
Schistosoma mansoni lamin 0.0033 0.0586 0.046
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0038 0.076 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0586 0.0586
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0078 0.0078
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0132 0.0112
Echinococcus granulosus muscleblind protein 0.018 0.5549 0.5541
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.9081 0.9079
Echinococcus granulosus lamin dm0 0.0033 0.0586 0.0567
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0132 0.0132
Schistosoma mansoni lamin 0.0033 0.0586 0.046
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0038 0.076 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.0586 0.046
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0586 0.0586
Mycobacterium ulcerans amidase 0.0038 0.076 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1514 0.1514
Brugia malayi MH2 domain containing protein 0.0144 0.4333 0.4289
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0038 0.076 0.5
Echinococcus granulosus GPCR family 2 0.0019 0.0132 0.0112
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0874 0.0802
Loa Loa (eye worm) amidase 0.0038 0.076 0.076
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0038 0.076 0.0636
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0132 0.0112
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0132 0.0112
Echinococcus multilocularis musashi 0.0033 0.0586 0.0567
Schistosoma mansoni fatty-acid amide hydrolase 0.0038 0.076 0.0636
Brugia malayi intermediate filament protein 0.0033 0.0586 0.0512
Schistosoma mansoni hypothetical protein 0.0041 0.0874 0.0752
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0132 0.0112
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0038 0.076 0.0741
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0038 0.076 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4333 0.4333
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0038 0.076 0.0741
Loa Loa (eye worm) hypothetical protein 0.018 0.5549 0.5549
Onchocerca volvulus 0.0058 0.1448 1
Mycobacterium ulcerans peptide amidase, GatA 0.0038 0.076 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.0132 0.0112
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0038 0.076 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1514 0.1447
Loa Loa (eye worm) hypothetical protein 0.006 0.1514 0.1514
Echinococcus granulosus lamin 0.0033 0.0586 0.0567
Trypanosoma cruzi amidase, putative 0.0038 0.076 0.5
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0038 0.076 0.5
Leishmania major hypothetical protein, conserved 0.0038 0.076 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.5549 0.5549
Loa Loa (eye worm) hypothetical protein 0.0032 0.0566 0.0566
Trypanosoma cruzi amidase, putative 0.0038 0.076 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.9081 0.9079
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0038 0.076 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1514 0.1447
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4333 0.4333
Loa Loa (eye worm) amidase 0.0038 0.076 0.076
Brugia malayi Muscleblind-like protein 0.018 0.5549 0.5514
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0132 0.0054
Schistosoma mansoni survival motor neuron protein 0.0058 0.1448 0.1334
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0038 0.076 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0038 0.076 0.0741
Loa Loa (eye worm) hypothetical protein 0.0041 0.0874 0.0874

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 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 (binding) 0.7943 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (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) 11.6891 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 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) 32.6427 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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