Detailed information for compound 1424749

Basic information

Technical information
  • TDR Targets ID: 1424749
  • Name: 4-(4-methyl1,4-diazepane-1-carbonyl)-N-(4-met hylphenyl)benzenesulfonamide
  • MW: 387.496 | Formula: C20H25N3O3S
  • H donors: 1 H acceptors: 3 LogP: 2.44 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCCN(CC1)C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C
  • InChi: 1S/C20H25N3O3S/c1-16-4-8-18(9-5-16)21-27(25,26)19-10-6-17(7-11-19)20(24)23-13-3-12-22(2)14-15-23/h4-11,21H,3,12-15H2,1-2H3
  • InChiKey: OEQSFQSPWNBKPL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(4-methyl-1,4-diazepan-1-yl)-oxomethyl]-N-(4-methylphenyl)benzenesulfonamide
  • 4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-N-(4-methylphenyl)benzenesulfonamide
  • SMR000063219
  • T5227551
  • MLS000058176

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0043 0.1362 0.205
Echinococcus multilocularis smad 0.0008 0.005 0.0193
Brugia malayi N-terminal motif family protein 0.0187 0.6641 1
Brugia malayi hypothetical protein 0.0009 0.0097 0.0146
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.005 0.0075
Brugia malayi MH2 domain containing protein 0.0008 0.005 0.0075
Loa Loa (eye worm) hypothetical protein 0.0187 0.6641 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0097 0.0377
Echinococcus granulosus smad 0.0008 0.005 0.0193
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0097 0.0377
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1978 0.2979
Schistosoma mansoni smad 0.0008 0.005 0.0193
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1362 0.205
Schistosoma mansoni smad1 5 8 and 0.0008 0.005 0.0193
Echinococcus multilocularis GPCR, family 2 0.0019 0.0461 0.1787
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1362 0.528
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1362 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0097 0.0146
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2579 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2579 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1795 0.6961
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1795 0.6961
Onchocerca volvulus 0.0043 0.1362 0.205
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Brugia malayi RNA binding protein 0.0076 0.2579 0.3883
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0097 0.0377
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1362 0.205
Brugia malayi hypothetical protein 0.0009 0.0097 0.0146
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1978 0.2979
Brugia malayi MH2 domain containing protein 0.0008 0.005 0.0075
Loa Loa (eye worm) hypothetical protein 0.0009 0.0097 0.0146
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0461 0.1787
Loa Loa (eye worm) hypothetical protein 0.006 0.1978 0.2979
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0097 0.0377
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0097 0.0146
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1362 0.528
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0187 0.6641 1
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0097 0.0377
Schistosoma mansoni hypothetical protein 0.0019 0.0461 0.1787
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0097 0.0377
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0461 0.0694
Schistosoma mansoni smad1 5 8 and 0.0008 0.005 0.0193
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2579 1
Brugia malayi beta-lactamase family protein 0.0043 0.1362 0.205
Loa Loa (eye worm) hypothetical protein 0.0019 0.0461 0.0694
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2579 0.3883
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1362 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2579 0.3883
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.005 0.0193
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1362 0.5
Toxoplasma gondii ABC1 family protein 0.0043 0.1362 1
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0097 0.0377
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1362 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0097 0.0377
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1362 1
Schistosoma mansoni dishevelled 0.0009 0.0097 0.0377
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.005 0.0193
Mycobacterium ulcerans beta-lactamase 0.0043 0.1362 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1362 0.205
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0461 0.0694
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2579 0.3883
Schistosoma mansoni dep domain containing protein 0.0009 0.0097 0.0377
Brugia malayi MH2 domain containing protein 0.0116 0.4032 0.6071
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0097 0.0377
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1795 0.6961
Schistosoma mansoni hypothetical protein 0.0019 0.0461 0.1787
Brugia malayi MH1 domain containing protein 0.0008 0.005 0.0075
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1362 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1362 1
Schistosoma mansoni hypothetical protein 0.0019 0.0461 0.1787
Entamoeba histolytica hypothetical protein 0.0007 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.4032 0.6071
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0097 0.0377
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1362 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.005 0.0193
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1362 1
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0097 0.0377
Loa Loa (eye worm) Smad1 0.0008 0.005 0.0075
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1362 0.528
Schistosoma mansoni dishevelled 0.0009 0.0097 0.0377
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0097 0.0377
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.1362 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2579 1
Echinococcus multilocularis Smad4 0.0008 0.005 0.0193
Echinococcus granulosus GPCR family 2 0.0019 0.0461 0.1787
Loa Loa (eye worm) hypothetical protein 0.0043 0.1362 0.205
Brugia malayi MH1 domain containing protein 0.0008 0.005 0.0075
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0461 0.1787
Loa Loa (eye worm) RNA binding protein 0.0076 0.2579 0.3883
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0097 0.0146
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0097 0.0146
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1362 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1795 0.6961
Brugia malayi TAR-binding protein 0.0076 0.2579 0.3883
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.005 0.0075
Loa Loa (eye worm) beta-lactamase 0.0043 0.1362 0.205
Loa Loa (eye worm) hypothetical protein 0.0009 0.0097 0.0146
Loa Loa (eye worm) hypothetical protein 0.0043 0.1362 0.205
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1795 0.6961
Schistosoma mansoni hypothetical protein 0.0041 0.1276 0.4947
Brugia malayi Smad1 0.0008 0.005 0.0075
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1795 0.6961
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.005 0.0193
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1978 0.2979
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1795 0.2703
Loa Loa (eye worm) hypothetical protein 0.0041 0.1276 0.1921
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1276 0.1921
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1362 0.528
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2579 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0461 0.0694
Schistosoma mansoni hypothetical protein 0.0019 0.0461 0.1787
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.4032 0.6071
Mycobacterium ulcerans hypothetical protein 0.0043 0.1362 0.5
Leishmania major hypothetical protein, conserved 0.0043 0.1362 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1362 0.5
Brugia malayi beta-lactamase 0.0043 0.1362 0.205
Onchocerca volvulus 0.0043 0.1362 0.205
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.2579 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1362 1
Brugia malayi DIX domain containing protein 0.0009 0.0097 0.0146
Schistosoma mansoni Smad4 0.0008 0.005 0.0193
Brugia malayi beta-lactamase family protein 0.0043 0.1362 0.205
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0009 0.0097 0.0146
Loa Loa (eye worm) hypothetical protein 0.0043 0.1362 0.205
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1795 0.2703
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0097 0.0146
Mycobacterium leprae Probable lipase LipE 0.0043 0.1362 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0461 0.1787
Onchocerca volvulus 0.0009 0.0097 0.0146
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1795 0.6961
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.005 0.0193
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0097 0.0146
Schistosoma mansoni smad1 5 8 and 0.0008 0.005 0.0193
Echinococcus granulosus Smad4 0.0008 0.005 0.0193
Mycobacterium ulcerans lipase LipD 0.0043 0.1362 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0461 0.1787
Onchocerca volvulus 0.0043 0.1362 0.205
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2579 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1362 0.205
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0097 0.0377

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3162 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) 5.6234 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) 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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