Detailed information for compound 1363963

Basic information

Technical information
  • TDR Targets ID: 1363963
  • Name: 2-[ethyl-(4-methylphenyl)sulfonylamino]-N-(3- morpholin-4-ylpropyl)acetamide
  • MW: 383.506 | Formula: C18H29N3O4S
  • H donors: 1 H acceptors: 3 LogP: 1.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCCCN1CCOCC1
  • InChi: 1S/C18H29N3O4S/c1-3-21(26(23,24)17-7-5-16(2)6-8-17)15-18(22)19-9-4-10-20-11-13-25-14-12-20/h5-8H,3-4,9-15H2,1-2H3,(H,19,22)
  • InChiKey: XPSQFEROUPGWRZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[ethyl-(4-methylphenyl)sulfonyl-amino]-N-(3-morpholinopropyl)acetamide
  • 2-[ethyl-(4-methylphenyl)sulfonylamino]-N-(3-morpholinopropyl)acetamide
  • 2-[ethyl-(4-methylphenyl)sulfonyl-amino]-N-(3-morpholin-4-ylpropyl)ethanamide
  • 2-[Ethyl-(toluene-4-sulfonyl)-amino]-N-(3-morpholin-4-yl-propyl)-acetamide
  • ASN 12922581
  • STK319068

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
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
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.068 0.1169
Mycobacterium leprae Probable lipase LipE 0.0043 0.068 0.2523
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.068 0.0678
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0135 0.2583 0.4635
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0135 0.2583 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0135 0.2583 0.3584
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.068 0.1169
Mycobacterium ulcerans lipase LipD 0.0043 0.068 0.2523
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0135 0.2583 0.2581
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0343 0.6879 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0257 0.5104 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.068 0.1169
Schistosoma mansoni acetyl-CoA carboxylase 0.0356 0.7137 0.7126
Loa Loa (eye worm) hypothetical protein 0.0043 0.068 0.0985
Echinococcus granulosus Biotin lipoyl attachment 0.0012 0.0038 0.0036
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0048 0.0778 0.1041
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0048 0.0778 0.3233
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0061 0.1035 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0135 0.2583 0.4635
Brugia malayi beta-lactamase family protein 0.0043 0.068 0.0989
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.068 0.0985
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0048 0.0778 0.2905
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.068 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.068 0.5
Plasmodium falciparum carbamoyl phosphate synthetase 0.0031 0.0414 0.0742
Leishmania major acetyl-CoA carboxylase, putative 0.0356 0.7137 1
Chlamydia trachomatis biotin carboxylase 0.0123 0.2325 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0135 0.2583 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0356 0.7137 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0135 0.2583 0.3584
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5528 1
Schistosoma mansoni aspartate carbamoyltransferase 0.0031 0.0414 0.0377
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0048 0.0778 0.172
Leishmania major hypothetical protein, conserved 0.0043 0.068 0.0904
Loa Loa (eye worm) hypothetical protein 0.0043 0.068 0.0985
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0048 0.0778 0.2905
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0031 0.0414 0.0377
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0048 0.0778 0.2905
Loa Loa (eye worm) hypothetical protein 0.0043 0.068 0.0985
Loa Loa (eye worm) hypothetical protein 0.0043 0.068 0.0985
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0135 0.2583 0.2554
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0031 0.0414 0.0529
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0031 0.0414 0.0377
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0031 0.0414 0.0874
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.068 0.0644
Schistosoma mansoni cpg binding protein 0.0037 0.0539 0.0503
Loa Loa (eye worm) hypothetical protein 0.0012 0.0038 0.0052
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0012 0.0038 0.0056
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0012 0.0038 0.0056
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0048 0.0778 0.1347
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0048 0.0778 0.0775
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.068 0.1169
Loa Loa (eye worm) beta-lactamase 0.0043 0.068 0.0985
Onchocerca volvulus 0.0043 0.068 1
Onchocerca volvulus 0.0043 0.068 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0135 0.2583 0.2581
Schistosoma mansoni cpg binding protein 0.0037 0.0539 0.0503
Leishmania major carboxylase, putative 0.0135 0.2583 0.3584
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0048 0.0778 0.1041
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.068 0.0678
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0498 0.0721
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0012 0.0038 0.0056
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0012 0.0038 0.0036
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.068 0.0644
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0031 0.0414 0.0742
Echinococcus multilocularis cpg binding protein 0.0037 0.0539 0.0537
Schistosoma mansoni hypothetical protein 0.0494 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0135 0.2583 1
Trypanosoma brucei unspecified product 0.0089 0.1623 0.2232
Schistosoma mansoni cpg binding protein 0.0035 0.0498 0.0462
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.068 0.1169
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0135 0.2583 0.5922
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0031 0.0414 0.1476
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.114 0.1552
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0135 0.2583 0.5922
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0048 0.0778 0.2905
Trichomonas vaginalis esterase, putative 0.0043 0.068 0.5
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0012 0.0038 0.0036
Trypanosoma cruzi acetyl-CoA carboxylase 0.022 0.4335 1
Brugia malayi beta-lactamase 0.0043 0.068 0.0989
Loa Loa (eye worm) hypothetical protein 0.0012 0.0038 0.0052
Toxoplasma gondii pyruvate carboxylase 0.0135 0.2583 0.3584
Mycobacterium leprae conserved hypothetical protein 0.0043 0.068 0.2523
Mycobacterium ulcerans beta-lactamase 0.0043 0.068 0.2523
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0048 0.0778 0.2905
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0135 0.2583 1
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0356 0.7137 0.7136
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0048 0.0778 0.1041
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.068 0.1494
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0048 0.0778 0.0742
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0135 0.2583 0.2554
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.068 0.0904
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0031 0.0414 0.1476
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.068 0.1169
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0257 0.5104 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0038 0.0052
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1303 0.1269
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0048 0.0778 0.2905
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.068 0.5
Onchocerca volvulus 0.0043 0.068 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0356 0.7137 0.7136
Mycobacterium ulcerans pyruvate carboxylase 0.0135 0.2583 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0135 0.2583 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0048 0.0778 0.2905
Brugia malayi CXXC zinc finger family protein 0.0035 0.0498 0.0724
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0048 0.0778 0.172
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.068 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.0356 0.7137 1
Toxoplasma gondii carbamoylphosphate synthetase 0.0031 0.0414 0.0529
Schistosoma mansoni pyruvate carboxylase 0.0135 0.2583 0.2554
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0048 0.0778 0.1041
Echinococcus multilocularis Biotin lipoyl attachment 0.0012 0.0038 0.0036
Brugia malayi beta-lactamase family protein 0.0043 0.068 0.0989
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.068 0.2523
Loa Loa (eye worm) hypothetical protein 0.0043 0.068 0.0985
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.068 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0048 0.0778 0.0775
Mycobacterium tuberculosis Conserved protein 0.0043 0.068 0.1169
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0048 0.0778 0.172
Mycobacterium ulcerans hypothetical protein 0.0043 0.068 0.2523
Brugia malayi Carboxyl transferase domain containing protein 0.0343 0.6879 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0356 0.7137 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0048 0.0778 0.1347
Toxoplasma gondii ABC1 family protein 0.0043 0.068 0.0904
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0012 0.0038 0.0036
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0061 0.1035 0.5
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0031 0.0414 0.0874
Mycobacterium tuberculosis Conserved protein 0.0043 0.068 0.1169
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.068 0.0989
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0135 0.2583 0.3584
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.068 0.1169
Loa Loa (eye worm) hypothetical protein 0.0043 0.068 0.0985
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0048 0.0778 0.2905
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0048 0.0778 0.2905
Leishmania major carbamoyl-phosphate synthase, putative 0.0031 0.0414 0.0529
Plasmodium vivax hypothetical protein, conserved 0.0043 0.068 0.1267
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0012 0.0038 0.0036
Treponema pallidum pyruvate carboxylase subunit B 0.0012 0.0038 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.068 0.1169
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.068 0.1494
Echinococcus granulosus cpg binding protein 0.0037 0.0539 0.0537
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0048 0.0778 0.2905
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.068 0.2523

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 8.9125 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 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

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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