Detailed information for compound 147507

Basic information

Technical information
  • TDR Targets ID: 147507
  • Name: 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benz othiophen-2-yl)-5-morpholin-4-ylsulfonylbenza mide
  • MW: 465.974 | Formula: C20H20ClN3O4S2
  • H donors: 1 H acceptors: 4 LogP: 3.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(NC(=O)c2cc(ccc2Cl)S(=O)(=O)N2CCOCC2)sc2c1CCCC2
  • InChi: 1S/C20H20ClN3O4S2/c21-17-6-5-13(30(26,27)24-7-9-28-10-8-24)11-15(17)19(25)23-20-16(12-22)14-3-1-2-4-18(14)29-20/h5-6,11H,1-4,7-10H2,(H,23,25)
  • InChiKey: AWMITEMETMYCPN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-chloro-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-5-morpholinosulfonyl-benzamide
  • 2-chloro-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-5-morpholinosulfonylbenzamide
  • 2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-morpholin-4-ylsulfonyl-benzamide
  • BAS 00604096
  • ZINC00866136

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Streptococcus pneumoniae R6 UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase Get druggable targets OG5_132578 All targets in OG5_132578
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase Get druggable targets OG5_132578 All targets in OG5_132578
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF Get druggable targets OG5_132578 All targets in OG5_132578
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) Get druggable targets OG5_132578 All targets in OG5_132578
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF Get druggable targets OG5_132578 All targets in OG5_132578
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF Get druggable targets OG5_132578 All targets in OG5_132578
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) ATP-dependent DNA helicase 0.0041 0.0446 0.0785
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0049 0.0596 1
Echinococcus multilocularis zinc finger protein 0.0024 0.0121 0.0121
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.0432 0.9633
Echinococcus granulosus importin subunit beta 1 0.003 0.0238 0.0238
Trichomonas vaginalis DNA helicase recq1, putative 0.0041 0.0446 0.6773
Echinococcus multilocularis snurportin 1 0.0319 0.5684 0.5684
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.0432 0.076
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0041 0.0446 0.8677
Loa Loa (eye worm) hypothetical protein 0.0047 0.056 0.0985
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.0096 0.1485 0.2189
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.0432 0.0283
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.004 0.0432 0.0283
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0032 0.0276 0.4101
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.0432 0.9333
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.0188 0.3221 0.5333
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.2131 0.3748
Brugia malayi FolC bifunctional protein 0.0032 0.0276 0.0215
Echinococcus granulosus snurportin 1 0.0319 0.5684 0.5684
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0913 0.1607
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0.0432 0.8927
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0041 0.0446 0.7241
Brugia malayi hypothetical protein 0.0039 0.0414 0.0775
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0032 0.0276 0.3101
Schistosoma mansoni bromodomain containing protein 0.0068 0.0953 0.0953
Brugia malayi Importin beta-1 subunit 0.003 0.0238 0.0064
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.0432 0.0635
Echinococcus granulosus zinc finger protein 0.0024 0.0121 0.0121
Schistosoma mansoni zinc finger protein 0.0024 0.0121 0.0121
Brugia malayi MH2 domain containing protein 0.013 0.2131 0.7713
Schistosoma mansoni blooms syndrome DNA helicase 0.002 0.0053 0.0053
Schistosoma mansoni DNA helicase recq5 0.0041 0.0446 0.0446
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0041 0.0446 0.0446
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.0885 0.0885
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0414 0.0414
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0104 0.0104
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0414 0.0414
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0319 0.5684 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0032 0.0276 0.0276
Schistosoma mansoni ap endonuclease 0.004 0.0432 0.0432
Schistosoma mansoni hypothetical protein 0.0021 0.0068 0.0068
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0432 0.6475
Entamoeba histolytica hypothetical protein 0.0024 0.0132 0.1853
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0041 0.0446 1
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.0432 0.0847
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0913 0.0913
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0041 0.0446 0.0446
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0238 0.3412
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0032 0.0276 0.156
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.0432 0.9633
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0132 0.1685
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0096 0.1485 0.2189
Entamoeba histolytica recQ family helicase, putative 0.0041 0.0446 0.9254
Loa Loa (eye worm) RecQ helicase 0.0041 0.0446 0.0785
Trichomonas vaginalis bromodomain-containing protein, putative 0.0049 0.0596 1
Loa Loa (eye worm) RNA binding protein 0.0066 0.0913 0.1607
Schistosoma mansoni ap endonuclease 0.004 0.0432 0.0432
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0325 0.5798 1
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.0188 0.3221 0.5333
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.0432 0.9559
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.0885 0.0885
Loa Loa (eye worm) hypothetical protein 0.003 0.0238 0.0419
Echinococcus granulosus tar DNA binding protein 0.0066 0.0913 0.0913
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0414 0.0414
Leishmania major folylpolyglutamate synthetase 0.0032 0.0276 0.4578
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.0188 0.3221 0.5502
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0096 0.1485 0.2189
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.0432 0.0432
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0049 0.0596 1
Schistosoma mansoni importin beta-1 0.003 0.0238 0.0238
Echinococcus granulosus bloom syndrome protein 0.0041 0.0446 0.0446
Schistosoma mansoni folylpolyglutamate synthase 0.0032 0.0276 0.0276
Trypanosoma cruzi folylpolyglutamate synthetase 0.0032 0.0276 0.5492
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0041 0.0446 0.0446
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0041 0.0446 1
Plasmodium vivax importin-beta 2, putative 0.003 0.0238 0.3412
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.0432 0.0432
Trichomonas vaginalis DNA helicase recq, putative 0.0041 0.0446 0.6773
Loa Loa (eye worm) hypothetical protein 0.0071 0.1021 0.1797
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0021 0.0068 0.0276
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0913 0.1607
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0041 0.0446 0.0446
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0432 0.6475
Schistosoma mansoni hypothetical protein 0.0039 0.0414 0.0414
Trichomonas vaginalis DNA helicase recq, putative 0.0041 0.0446 0.6773
Loa Loa (eye worm) hypothetical protein 0.0039 0.0406 0.0714
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.0096 0.1485 0.2189
Entamoeba histolytica hypothetical protein 0.0039 0.0414 0.8503
Toxoplasma gondii exonuclease III APE 0.004 0.0432 0.6986
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0096 0.1485 0.2472
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0359 0.0359
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0068 0.012
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0041 0.0446 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0446 0.0785
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0032 0.0276 0.4101
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0041 0.0446 0.0903
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0359 0.0359
Echinococcus granulosus histone acetyltransferase KAT2B 0.0049 0.0596 0.0596
Brugia malayi Bromodomain containing protein 0.0043 0.0477 0.103
Loa Loa (eye worm) hypothetical protein 0.0045 0.0524 0.0921
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0325 0.5798 1
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0032 0.0276 0.0276
Loa Loa (eye worm) FolC protein 0.0032 0.0276 0.0485
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0032 0.0276 0.0276
Loa Loa (eye worm) bromodomain containing protein 0.0022 0.0085 0.0149
Entamoeba histolytica recQ family DNA helicase 0.0021 0.0068 0.0352
Schistosoma mansoni hypothetical protein 0.0547 1 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0049 0.0596 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0913 0.0913
Loa Loa (eye worm) acetyltransferase 0.016 0.2696 0.4743
Echinococcus multilocularis importin subunit beta 1 0.003 0.0238 0.0238
Brugia malayi acetyltransferase, GNAT family protein 0.016 0.2696 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0913 0.0913
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0041 0.0446 0.0903
Entamoeba histolytica acetyltransferase, GNAT family 0.0043 0.0478 1
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0913 0.0913
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.0188 0.3221 0.5502
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0104 0.0104
Brugia malayi Bloom's syndrome protein homolog 0.0041 0.0446 0.0903
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0913 0.2793
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.016 0.2696 0.2696
Schistosoma mansoni hypothetical protein 0.0319 0.5684 0.5684
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) 0.0096 0.1485 0.2472
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0032 0.0276 0.1798
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.0188 0.3221 0.5333
Loa Loa (eye worm) hypothetical protein 0.0021 0.0068 0.012
Schistosoma mansoni DNA helicase recq1 0.0041 0.0446 0.0446
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.016 0.2696 0.2696
Brugia malayi TAR-binding protein 0.0066 0.0913 0.2793
Giardia lamblia Sgs1 DNA helicase, putative 0.0041 0.0446 0.3043
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0032 0.0276 0.5492
Entamoeba histolytica hypothetical protein 0.0039 0.0414 0.8503
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0032 0.0276 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.2131 0.3748
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0913 0.0913
Loa Loa (eye worm) hypothetical protein 0.0021 0.0068 0.012
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0021 0.0068 0.0276
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0432 0.8098
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.0325 0.5798 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0432 0.6986
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0032 0.0276 0.0276
Entamoeba histolytica hypothetical protein 0.0039 0.0414 0.8503
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.0188 0.3221 0.4025
Giardia lamblia Histone acetyltransferase GCN5 0.0043 0.0478 1
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.0325 0.5798 1
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0325 0.5798 1
Schistosoma mansoni hypothetical protein 0.0547 1 1
Entamoeba histolytica hypothetical protein 0.0039 0.0414 0.8503
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0104 0.0104
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0096 0.1485 0.2189
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0041 0.0446 0.8677
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0049 0.0596 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0021 0.0068 0.0068
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0913 0.0913
Echinococcus multilocularis geminin 0.0547 1 1
Brugia malayi RNA, U transporter 1 0.0085 0.1276 0.4259
Echinococcus multilocularis bloom syndrome protein 0.0041 0.0446 0.0446
Echinococcus granulosus histone acetyltransferase KAT2B 0.0153 0.2568 0.2568
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0041 0.0446 0.7241
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.0325 0.5798 1
Brugia malayi Bromodomain containing protein 0.008 0.1176 0.3854
Brugia malayi RNA binding protein 0.0066 0.0913 0.2793
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.004 0.0432 0.0283
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0.0478 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.7 uM Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae. ChEMBL. 14684340
IC50 (binding) = 1.7 uM Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae. ChEMBL. 14684340

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

1 literature reference was collected for this gene.

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