Detailed information for compound 1436458

Basic information

Technical information
  • TDR Targets ID: 1436458
  • Name: N-(1-methoxypropan-2-ylcarbamothioyl)-2-methy l-5-morpholin-4-ylsulfonylbenzamide
  • MW: 415.528 | Formula: C17H25N3O5S2
  • H donors: 2 H acceptors: 3 LogP: 1.38 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCC(NC(=S)NC(=O)c1cc(ccc1C)S(=O)(=O)N1CCOCC1)C
  • InChi: 1S/C17H25N3O5S2/c1-12-4-5-14(27(22,23)20-6-8-25-9-7-20)10-15(12)16(21)19-17(26)18-13(2)11-24-3/h4-5,10,13H,6-9,11H2,1-3H3,(H2,18,19,21,26)
  • InChiKey: PUSMXTDUSWVAMH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(2-methoxy-1-methyl-ethyl)carbamothioyl]-2-methyl-5-morpholinosulfonyl-benzamide
  • N-[[(2-methoxy-1-methylethyl)amino]-thioxomethyl]-2-methyl-5-morpholinosulfonylbenzamide
  • N-[(2-methoxy-1-methyl-ethyl)thiocarbamoyl]-2-methyl-5-morpholinosulfonyl-benzamide
  • N-(1-methoxypropan-2-ylcarbamothioyl)-2-methyl-5-morpholin-4-ylsulfonyl-benzamide
  • T0513-1977
  • MLS000408868
  • SMR000243153

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
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
Loa Loa (eye worm) hypothetical protein 0.0058 0.1129 0.1606
Echinococcus granulosus histone acetyltransferase KAT2B 0.0164 0.3377 0.336
Brugia malayi mbt repeat family protein 0.0056 0.1076 0.1528
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.1239 0.1216
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0064 0.1261 1
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0013 0.0173 0.0167
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0169 0.3478 0.3478
Echinococcus multilocularis inositol polyphosphate 5 phosphatase OCRL 1 0.0013 0.0173 0.0147
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.1129 0.1606
Echinococcus multilocularis traf and tnf receptor associated protein 0.0013 0.0173 0.0147
Schistosoma mansoni hypothetical protein 0.0477 1 1
Schistosoma mansoni ap endonuclease 0.0064 0.1261 0.1261
Schistosoma mansoni sex comb on midleg homolog 0.0056 0.1076 0.1076
Loa Loa (eye worm) acetyltransferase 0.0169 0.3478 0.5025
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.0013 0.0173 0.0214
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0169 0.3478 0.3461
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0064 0.1261 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0288 0.0262
Schistosoma mansoni hypothetical protein 0.0018 0.0288 0.0288
Schistosoma mansoni hypothetical protein 0.0395 0.8268 0.8268
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.0013 0.0173 0.0214
Loa Loa (eye worm) hypothetical protein 0.0013 0.0173 0.0214
Schistosoma mansoni hypothetical protein 0.0018 0.0288 0.0288
Brugia malayi CXXC zinc finger family protein 0.0033 0.0608 0.0846
Brugia malayi Kinesin motor domain containing protein 0.0058 0.1121 0.1593
Giardia lamblia Kinesin-5 0.0058 0.1121 0.8708
Plasmodium vivax kinesin-5 0.0058 0.1121 0.8884
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.1129 0.1606
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0056 0.1076 0.1076
Echinococcus granulosus SAM and MBT domain containing protein 0.0056 0.1076 0.1053
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0608 0.0846
Echinococcus granulosus synaptojanin 1 0.0013 0.0173 0.0147
Schistosoma mansoni zinc finger protein 0.0006 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0018 0.0288 0.0381
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0043 0.081 0.5509
Echinococcus multilocularis cpg binding protein 0.0035 0.0648 0.0623
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0064 0.1261 0.0741
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0039 0.0715 0.4978
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0064 0.1261 1
Echinococcus granulosus neutral sphingomyelinase 0.0013 0.0173 0.0147
Schistosoma mansoni hypothetical protein 0.004 0.074 0.074
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.1028 0.1458
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0064 0.1261 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0046 0.0863 0.6342
Echinococcus granulosus polycomb protein SCMH1 0.0056 0.1076 0.1053
Schistosoma mansoni ocrl type II inositol 5-phosphatase 0.0013 0.0173 0.0173
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0118 0.0092
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0064 0.1261 1
Echinococcus multilocularis geminin 0.0395 0.8268 0.8264
Treponema pallidum exodeoxyribonuclease (exoA) 0.0064 0.1261 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.1028 0.1458
Schistosoma mansoni cript-related 0.0013 0.0173 0.0173
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.081 0.1099
Plasmodium falciparum kinesin-5 0.0058 0.1121 0.8708
Toxoplasma gondii kinesin motor domain-containing protein 0.0058 0.1121 0.8192
Echinococcus multilocularis synaptojanin 1 0.0013 0.0173 0.0147
Schistosoma mansoni ap endonuclease 0.0064 0.1261 0.1261
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0013 0.0173 0.0167
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.1028 0.1004
Echinococcus multilocularis kinesin family 1 0.0444 0.9308 0.9306
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.005 0.0951 0.1305
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0064 0.1261 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.1403 0.1403
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0064 0.1261 1
Schistosoma mansoni hypothetical protein 0.0395 0.8268 0.8268
Echinococcus multilocularis dnaJ subfamily B 0.0477 1 1
Echinococcus granulosus kinesin family 1 0.0444 0.9308 0.9306
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0013 0.0173 0.0167
Loa Loa (eye worm) kinesin-like protein KLP2 0.0058 0.1121 0.1593
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0039 0.0715 0.5
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.0013 0.0173 0.0214
Schistosoma mansoni cpg binding protein 0.0035 0.0648 0.0648
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0288 0.0381
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.081 0.1099
Schistosoma mansoni hypothetical protein 0.0386 0.8085 0.8085
Schistosoma mansoni synaptojanin 0.0013 0.0173 0.0173
Loa Loa (eye worm) glutaminase 2 0.033 0.6896 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.1239 0.1216
Echinococcus granulosus traf and tnf receptor associated protein 0.0013 0.0173 0.0147
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0013 0.0173 0.0214
Toxoplasma gondii histone lysine methyltransferase SET1 0.0068 0.133 1
Plasmodium vivax endonuclease/exonuclease/phosphatase domain containing protein 0.0013 0.0173 0.1365
Echinococcus granulosus histone acetyltransferase KAT2B 0.005 0.0951 0.0927
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0115 0.0129
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0074 0.0048
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0074 0.0048
Schistosoma mansoni cpg binding protein 0.0035 0.0648 0.0648
Schistosoma mansoni carbon catabolite repressor protein 0.0013 0.0173 0.0173
Schistosoma mansoni cpg binding protein 0.0033 0.0608 0.0608
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0013 0.0173 0.0214
Echinococcus multilocularis neutral sphingomyelinase 0.0013 0.0173 0.0147
Trichomonas vaginalis bromodomain-containing protein, putative 0.005 0.0951 0.1305
Brugia malayi acetyltransferase, GNAT family protein 0.0169 0.3478 0.5025
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.1239 0.1239
Loa Loa (eye worm) hypothetical protein 0.0056 0.1076 0.1528
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0288 0.0381
Schistosoma mansoni hypothetical protein 0.0018 0.0288 0.0288
Schistosoma mansoni bromodomain containing protein 0.0006 0.0026 0.0026
Schistosoma mansoni hypothetical protein 0.0351 0.7335 0.7335
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0064 0.1261 1
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0013 0.0173 0.0167
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0232 0.4816 0.4802
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.074 0.1039
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0013 0.0173 0.0214
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0074 0.0074
Mycobacterium ulcerans glutaminase 0.033 0.6896 1
Echinococcus granulosus GPCR family 2 0.0018 0.0288 0.0262
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.081 0.0786
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.0013 0.0173 0.0214
Echinococcus granulosus cpg binding protein 0.0035 0.0648 0.0623
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.0013 0.0173 0.0214
Onchocerca volvulus 0.0033 0.0608 0.4808
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.0013 0.0173 0.0214
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.081 0.5857
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0064 0.1261 0.1238
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.1028 0.1004
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.1239 0.1216
Trichomonas vaginalis Phospholipase C precursor, putative 0.0013 0.0173 0.0167
Loa Loa (eye worm) mbt repeat family protein 0.0056 0.1076 0.1528
Loa Loa (eye worm) CCR4-NOT transcription complex subunit 6 family protein 0.0013 0.0173 0.0214
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0064 0.1261 0.1798
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.081 0.0786
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.1028 0.1004
Loa Loa (eye worm) hypothetical protein 0.0013 0.0173 0.0214
Loa Loa (eye worm) glutaminase 0.033 0.6896 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0288 0.0262
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0013 0.0173 0.0167
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0013 0.0173 0.0167
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0064 0.1261 1
Giardia lamblia Histone acetyltransferase GCN5 0.0046 0.0863 0.6342
Trichomonas vaginalis ap endonuclease, putative 0.0064 0.1261 0.1758
Schistosoma mansoni inositol monophosphatase 0.0043 0.081 0.081
Trichomonas vaginalis glutaminase, putative 0.033 0.6896 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0046 0.0863 0.6342
Trichomonas vaginalis ap endonuclease, putative 0.0064 0.1261 0.1758
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.081 0.5857
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0288 0.0381
Echinococcus granulosus CCR4 NOT transcription complex subunit 6 0.0013 0.0173 0.0147
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1028 0.1028
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0074 0.0048
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1028 0.1028
Brugia malayi glutaminase DH11.1 0.033 0.6896 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.005 0.0951 0.6724
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.1129 0.1606
Schistosoma mansoni inositol monophosphatase 0.0043 0.081 0.081
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.0013 0.0173 0.0214
Loa Loa (eye worm) hypothetical protein 0.0013 0.0173 0.0214
Plasmodium vivax endonuclease/exonuclease/phosphatase domain containing protein 0.0013 0.0173 0.1365
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0056 0.1076 1
Schistosoma mansoni neutral sphingomyelinase 0.0013 0.0173 0.0173
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0013 0.0173 0.0214
Echinococcus multilocularis CCR4 NOT transcription complex subunit 6 0.0013 0.0173 0.0147
Schistosoma mansoni kinesin eg-5 0.0058 0.1121 0.1121
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.005 0.0951 0.6724
Schistosoma mansoni nocturnin 0.0013 0.0173 0.0173
Echinococcus granulosus inositol polyphosphate 5 phosphatase OCRL 1 0.0013 0.0173 0.0147
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0064 0.1261 1
Brugia malayi mbt repeat family protein 0.0056 0.1076 0.1528
Echinococcus multilocularis GPCR, family 2 0.0018 0.0288 0.0262
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0288 0.0262
Schistosoma mansoni sex comb on midleg homolog 0.0056 0.1076 0.1076
Plasmodium vivax exodeoxyribonuclease III, putative 0.0013 0.0173 0.1365
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.0013 0.0173 0.0214
Brugia malayi Inositol-1 0.0043 0.081 0.1141
Plasmodium vivax hypothetical protein, conserved 0.0013 0.0173 0.1365
Entamoeba histolytica kinesin, putative 0.0058 0.1121 0.8708
Schistosoma mansoni synaptojanin 0.0013 0.0173 0.0173
Echinococcus multilocularis polycomb protein SCMH1 0.0056 0.1076 0.1053
Loa Loa (eye worm) hypothetical protein 0.004 0.074 0.1039
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.1239 0.1766
Schistosoma mansoni hypothetical protein 0.0018 0.0288 0.0288
Schistosoma mansoni glutaminase 0.033 0.6896 0.6896
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0118 0.0092
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.081 0.5857
Brugia malayi exodeoxyribonuclease III family protein 0.0064 0.1261 0.1798
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0013 0.0173 0.0167
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0232 0.4816 0.4802
Schistosoma mansoni bromodomain containing protein 0.0006 0.0026 0.0026
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.081 0.5857
Trichomonas vaginalis inositol monophosphatase, putative 0.0043 0.081 0.1099
Echinococcus granulosus geminin 0.0395 0.8268 0.8264
Loa Loa (eye worm) hypothetical protein 0.0063 0.1239 0.1766
Loa Loa (eye worm) hypothetical protein 0.0013 0.0173 0.0214
Brugia malayi CCR4 0.0013 0.0173 0.0214
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.0013 0.0173 0.0214
Toxoplasma gondii exonuclease III APE 0.0064 0.1261 0.9407
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1028 0.1028
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0288 0.0262
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.081 0.5857
Echinococcus multilocularis SAM and MBT domain containing protein 0.0056 0.1076 0.1053
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.1239 0.1216
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0074 0.0048
Loa Loa (eye worm) MBCTL1 0.0063 0.1239 0.1766
Onchocerca volvulus 0.0056 0.1076 1
Loa Loa (eye worm) histone methyltransferase 0.001 0.0118 0.0133
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0064 0.1261 0.1238
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0013 0.0173 0.0214
Loa Loa (eye worm) inositol-1 0.0043 0.081 0.1141
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.1028 0.1004
Plasmodium vivax histone acetyltransferase GCN5, putative 0.005 0.0951 0.7537
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0013 0.0173 0.0167
Echinococcus multilocularis deoxyribonuclease 1 2 0.0013 0.0173 0.0147

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (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) 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.