Detailed information for compound 375149

Basic information

Technical information
  • TDR Targets ID: 375149
  • Name: N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-N -methyl-2,1,3-benzothiadiazole-7-sulfonamide
  • MW: 495.413 | Formula: C19H19BrN4O3S2
  • H donors: 0 H acceptors: 5 LogP: 3.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(c(c1)N(S(=O)(=O)c1cccc2c1nsn2)C)C(=O)N1CCCCC1
  • InChi: 1S/C19H19BrN4O3S2/c1-23(29(26,27)17-7-5-6-15-18(17)22-28-21-15)16-12-13(20)8-9-14(16)19(25)24-10-3-2-4-11-24/h5-9,12H,2-4,10-11H2,1H3
  • InChiKey: ABORPLNSMYUKIT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[5-bromo-2-[oxo(1-piperidyl)methyl]phenyl]-N-methyl-2,1,3-benzothiadiazole-7-sulfonamide
  • N-(5-bromo-2-piperidin-1-ylcarbonyl-phenyl)-N-methyl-2,1,3-benzothiadiazole-7-sulfonamide
  • N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-N-methyl-piazthiole-4-sulfonamide
  • N-[5-bromo-2-[oxo-(1-piperidyl)methyl]phenyl]-N-methyl-2,1,3-benzothiadiazole-7-sulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholecystokinin B receptor Starlite/ChEMBL References
Homo sapiens cholecystokinin A receptor Starlite/ChEMBL 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_132882 All targets in OG5_132882
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus rhodopsin orphan GPCR cholecystokinin A receptor 428 aa 373 aa 19.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni patched 1 0.0043 0.045 0.0878
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.0562 0.1101
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0462 0.045
Brugia malayi hypothetical protein 0.0261 0.3079 1
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.0012 0.0546
Loa Loa (eye worm) hypothetical protein 0.0053 0.0569 0.1815
Brugia malayi AMP-binding enzyme family protein 0.0024 0.022 0.0678
Brugia malayi MH1 domain containing protein 0.0008 0.0021 0.0029
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0021 0.0018
Mycobacterium ulcerans hypothetical protein 0.0024 0.022 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0058 0.0092
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.022 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0134 0.6071
Brugia malayi mbt repeat family protein 0.0046 0.0484 0.1541
Giardia lamblia Rrm3p helicase 0.0276 0.3253 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0221 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0276 0.3253 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0014 0.0002
Brugia malayi hypothetical protein 0.0024 0.0221 0.0681
Loa Loa (eye worm) hypothetical protein 0.0018 0.0146 0.0436
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.0012 0.0546
Entamoeba histolytica hypothetical protein 0.0037 0.0373 0.1112
Brugia malayi CHE-14 protein 0.0043 0.045 0.143
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0276 0.3253 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.0484 0.0946
Echinococcus multilocularis smad 0.0008 0.0021 0.0009
Schistosoma mansoni hypothetical protein 0.0011 0.0058 0.0092
Loa Loa (eye worm) hypothetical protein 0.0046 0.0484 0.1541
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0021 0.0018
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.022 0.0642
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0462 0.09
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0276 0.3253 0.6488
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.022 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.022 0.0642
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0462 0.09
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0682 0.1342
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.0012 0.0546
Brugia malayi MH2 domain containing protein 0.0008 0.0021 0.0029
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0012 0.0546
Loa Loa (eye worm) mbt repeat family protein 0.0046 0.0484 0.1541
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0021 0.0009
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1324 0.4279
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.022 0.0642
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0021 0.0029
Loa Loa (eye worm) MBCTL1 0.0053 0.0562 0.1793
Schistosoma mansoni smad1 5 8 and 0.0008 0.0021 0.0018
Brugia malayi AMP-binding enzyme family protein 0.0024 0.022 0.0678
Schistosoma mansoni hypothetical protein 0.0042 0.0432 0.084
Echinococcus granulosus Niemann Pick C1 protein 0.0145 0.1674 0.3326
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0484 0.0946
Echinococcus granulosus polycomb protein SCMH1 0.0046 0.0484 0.0946
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.022 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.3079 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0146 0.0436
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0221 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0462 0.09
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0101 0.1149 0.3508
Schistosoma mansoni hypothetical protein 0.0276 0.3253 0.6488
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.0562 0.1793
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.045 0.0439
Entamoeba histolytica DNA repair and recombination protein, putative 0.0276 0.3253 1
Loa Loa (eye worm) Smad1 0.0008 0.0021 0.0029
Schistosoma mansoni hypothetical protein 0.0042 0.0432 0.084
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0221 0.0645
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.045 0.143
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0373 0.0361
Schistosoma mansoni cpg binding protein 0.0031 0.0303 0.0582
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0182 0.2128 0.2119
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.022 0.0642
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0373 0.0722
Brugia malayi CXXC zinc finger family protein 0.003 0.0282 0.0881
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0103 0.1168 0.2313
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0146 0.6421
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0146 0.6617
Brugia malayi MH2 domain containing protein 0.0008 0.0021 0.0029
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0014 0.0002
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0146 0.6396
Entamoeba histolytica hypothetical protein, conserved 0.0276 0.3253 1
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0221 0.0645
Schistosoma mansoni cpg binding protein 0.0031 0.0303 0.0582
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.022 1
Echinococcus granulosus cpg binding protein 0.0031 0.0303 0.0582
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.022 0.0642
Loa Loa (eye worm) hypothetical protein 0.0018 0.0146 0.0436
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.022 0.0642
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.022 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.022 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.0484 0.0473
Schistosoma mansoni cpg binding protein 0.003 0.0282 0.0541
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.0012 0.0546
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0146 0.6396
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.0012 0.0546
Echinococcus multilocularis cpg binding protein 0.0031 0.0303 0.0291
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.0012 0.0546
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.0484 0.0946
Schistosoma mansoni hypothetical protein 0.0037 0.0373 0.0722
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0036 0.0048
Brugia malayi Niemann-Pick C1 protein precursor 0.0101 0.1149 0.3706
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0021 0.0018
Echinococcus granulosus expressed conserved protein 0.0095 0.1075 0.2127
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.0562 0.1101
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0221 0.0645
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.0562 0.055
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0134 0.6071
Loa Loa (eye worm) hypothetical protein 0.0101 0.1149 0.3706
Brugia malayi MH1 domain containing protein 0.0008 0.0021 0.0029
Loa Loa (eye worm) hypothetical protein 0.0018 0.0146 0.0436
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0276 0.3253 0.3245
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0182 0.2128 0.4236
Echinococcus multilocularis protein patched 0.0043 0.045 0.0439
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0046 0.0484 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0276 0.3253 1
Echinococcus granulosus Niemann Pick C1 protein 0.0101 0.1149 0.2276
Entamoeba histolytica hypothetical protein 0.0037 0.0373 0.1112
Echinococcus granulosus smad 0.0008 0.0021 0.0018
Echinococcus multilocularis Smad4 0.0008 0.0021 0.0009
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.0602 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.0562 0.1101
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.022 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.045 0.143
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0012 0.0546
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.045 0.1368
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0373 0.0722
Entamoeba histolytica hypothetical protein 0.0037 0.0373 0.1112
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0462 0.045
Schistosoma mansoni hypothetical protein 0.0421 0.5007 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.022 0.0678
Schistosoma mansoni Smad4 0.0008 0.0021 0.0018
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0134 0.6071
Echinococcus granulosus Smad4 0.0008 0.0021 0.0018
Leishmania major hypothetical protein, conserved 0.0024 0.0221 0.0645
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0014 0.0004
Brugia malayi Smad1 0.0008 0.0021 0.0029
Brugia malayi hypothetical protein 0.0016 0.0116 0.034
Schistosoma mansoni smad1 5 8 and 0.0008 0.0021 0.0018
Brugia malayi AMP-binding enzyme family protein 0.0024 0.022 0.0678
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0221 0.3543
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0014 0.0004
Trichomonas vaginalis conserved hypothetical protein 0.0276 0.3253 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.022 1
Brugia malayi hypothetical protein 0.0037 0.0373 0.1175
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0134 0.6071
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0462 0.1466
Loa Loa (eye worm) hypothetical protein 0.0024 0.022 0.0678
Loa Loa (eye worm) hypothetical protein 0.0018 0.0146 0.0436
Echinococcus multilocularis polycomb protein SCMH1 0.0046 0.0484 0.0473
Schistosoma mansoni smad 0.0008 0.0021 0.0018
Echinococcus granulosus dnaJ subfamily B 0.0421 0.5007 1
Schistosoma mansoni hypothetical protein 0.0281 0.3323 0.6629
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0462 0.09
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0276 0.3253 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0562 0.1793
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0036 0.0024
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0462 0.09
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0.0012 0.0017
Echinococcus multilocularis expressed conserved protein 0.0095 0.1075 0.1064
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.045 0.0878
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0462 0.1466
Echinococcus multilocularis dnaJ subfamily B 0.0421 0.5007 0.5001
Schistosoma mansoni hypothetical protein 0.0042 0.0432 0.084
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0012 0.0546
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0484 0.0946
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.022 1
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.0012 0.0546
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0282 0.0881
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0146 0.5
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0035 0.0073
Echinococcus multilocularis protein dispatched 1 0.005 0.0525 0.0513
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0276 0.3253 1
Entamoeba histolytica hypothetical protein 0.0037 0.0373 0.1112
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0.0012 0.0017
Echinococcus granulosus Protein patched homolog 1 0.0043 0.045 0.0878
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.0562 0.055
Echinococcus multilocularis Niemann Pick C1 protein 0.0101 0.1149 0.1138
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.022 1
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1324 0.4279
Loa Loa (eye worm) hypothetical protein 0.0024 0.022 0.0678
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0276 0.3253 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0014 0.0004
Onchocerca volvulus 0.0046 0.0484 1
Brugia malayi mbt repeat family protein 0.0046 0.0484 0.1541
Onchocerca volvulus 0.0024 0.022 0.4404
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0058 0.0046
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0221 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0145 0.1674 0.1664
Onchocerca volvulus 0.003 0.0282 0.5722
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.022 1
Schistosoma mansoni hypothetical protein 0.0042 0.0432 0.084
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0012 0.0546
Schistosoma mansoni smad1 5 8 and 0.0008 0.0021 0.0018
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0036 0.0078
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0276 0.3253 1
Brugia malayi MH2 domain containing protein 0.0116 0.1324 0.4279
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0021 0.0009
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0021 0.0029
Loa Loa (eye worm) hypothetical protein 0.0024 0.0221 0.0681
Brugia malayi sulfakinin receptor protein 0.0261 0.3079 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) < -5 Displacement of [125I]CCK-8S from human CCK1R ChEMBL. 17034143
Ki (binding) < -5 Displacement of [125I]CCK-8S from human CCK2R ChEMBL. 17034143
Ki (binding) > 10 uM Displacement of [125I]CCK-8S from human CCK1R ChEMBL. 17034143
Ki (binding) > 10 uM Displacement of [125I]CCK-8S from human CCK2R ChEMBL. 17034143
Ki (binding) > 10 uM Displacement of [125I]CCK-8S from human CCK1R ChEMBL. 17034143
Ki (binding) > 10 uM Displacement of [125I]CCK-8S from human CCK2R ChEMBL. 17034143
Log Ki (binding) < 5 Displacement of [125I]CCK-8S from human CCK1R ChEMBL. 17034143
Log Ki (binding) < 5 Displacement of [125I]CCK-8S from human CCK2R ChEMBL. 17034143

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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