Detailed information for compound 1420623

Basic information

Technical information
  • TDR Targets ID: 1420623
  • Name: 1-(2,1,3-benzothiadiazol-7-ylsulfonyl)-N-cycl ohexylpiperidine-4-carboxamide
  • MW: 408.538 | Formula: C18H24N4O3S2
  • H donors: 1 H acceptors: 5 LogP: 2.52 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1cccc2c1nsn2)NC1CCCCC1
  • InChi: 1S/C18H24N4O3S2/c23-18(19-14-5-2-1-3-6-14)13-9-11-22(12-10-13)27(24,25)16-8-4-7-15-17(16)21-26-20-15/h4,7-8,13-14H,1-3,5-6,9-12H2,(H,19,23)
  • InChiKey: JYQXVMQOQOEKOQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2,1,3-benzothiadiazol-7-ylsulfonyl)-N-cyclohexyl-piperidine-4-carboxamide
  • 1-(2,1,3-benzothiadiazol-7-ylsulfonyl)-N-cyclohexyl-4-piperidinecarboxamide
  • N-cyclohexyl-1-piazthiol-4-ylsulfonyl-isonipecotamide
  • ZINC05603113
  • ZINC03207381
  • MLS000521790
  • SMR000132198

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
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
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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 multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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 japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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 granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
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 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0046 0.0234
Echinococcus granulosus smad 0.0016 0.0048 0.0249
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0244 0.1202
Toxoplasma gondii LsmAD domain-containing protein 0.0058 0.04 0.2725
Echinococcus granulosus Aminotransferase class III 0.017 0.1347 0.6919
Onchocerca volvulus 0.0239 0.1931 0.8309
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0048 0.0249
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.017 0.1347 0.1307
Schistosoma mansoni hypothetical protein 0.0018 0.0066 0.0339
Loa Loa (eye worm) hypothetical protein 0.0039 0.0244 0.1202
Loa Loa (eye worm) Smad1 0.0016 0.0048 0.0238
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0217 0.1313
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0241 0.1947 0.9583
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0241 0.1947 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0531 0.2727
Brugia malayi MH2 domain containing protein 0.0016 0.0048 0.0238
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2324 0.2324
Plasmodium falciparum ataxin-2 like protein, putative 0.0058 0.04 0.2725
Schistosoma mansoni smad1 5 8 and 0.0016 0.0048 0.0249
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0048 0.0238
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0241 0.1947 1
Mycobacterium ulcerans acetylornithine aminotransferase 0.017 0.1347 0.0862
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0531 0.3728
Loa Loa (eye worm) hypothetical protein 0.0178 0.1414 0.6963
Loa Loa (eye worm) hypothetical protein 0.0058 0.0398 0.1957
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0046 0.0234
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0531 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0058 0.04 1
Loa Loa (eye worm) transcription factor SMAD2 0.0236 0.1905 0.9381
Plasmodium vivax SET domain protein, putative 0.0036 0.0217 0.1313
Brugia malayi MH2 domain containing protein 0.0016 0.0048 0.0238
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.0048 0.0249
Echinococcus multilocularis Aminotransferase class III 0.017 0.1347 0.6919
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0398 0.1957
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0241 0.1947 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.017 0.1347 0.5
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.017 0.1347 0.5
Brugia malayi hypothetical protein 0.0037 0.0227 0.1119
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0531 0.2727
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0046 0.0225
Plasmodium vivax ornithine aminotransferase, putative 0.017 0.1347 1
Brugia malayi Pax transcription factor protein 2 0.0239 0.1931 0.9507
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0046 0.0234
Entamoeba histolytica G protein alpha subunit, putative 0.001 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0066 0.0339
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0026 0.0131 0.0675
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0398 0.1957
Loa Loa (eye worm) MH2 domain-containing protein 0.0236 0.1905 0.9381
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0205 0.1055
Schistosoma mansoni smad 0.0016 0.0048 0.0249
Onchocerca volvulus 0.0174 0.1382 0.5949
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0066 0.0339
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0241 0.1947 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0217 0.1066
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0046 0.0234
Schistosoma mansoni smad1 5 8 and 0.0016 0.0048 0.0249
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0026 0.0131 0.0675
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0066 0.0325
Echinococcus multilocularis smad 0.0016 0.0048 0.0249
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0048 0.0238
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0066 0.0325
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0048 0.0249
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0241 0.1947 0.9583
Loa Loa (eye worm) hypothetical protein 0.0018 0.0066 0.0325
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0531 0.0487
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0217 0.1112
Schistosoma mansoni ornithine--oxo-acid transaminase 0.017 0.1347 0.6919
Brugia malayi Smad1 0.0016 0.0048 0.0238
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0046 0.0234
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.017 0.1347 0.0862
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0046 0.0234
Schistosoma mansoni hypothetical protein 0.0018 0.0066 0.0339
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.017 0.1347 0.1307
Echinococcus granulosus ornithine aminotransferase 0.017 0.1347 0.6919
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0066 0.0339
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.017 0.1347 0.0862
Loa Loa (eye worm) hypothetical protein 0.0036 0.0217 0.1066
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0531 0.2727
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.017 0.1347 0.0862
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0241 0.1947 1
Brugia malayi MH2 domain containing protein 0.0236 0.1905 0.9381
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0217 0.1112
Plasmodium falciparum ornithine aminotransferase 0.017 0.1347 1
Mycobacterium tuberculosis Probable aminotransferase 0.1197 1 1
Echinococcus granulosus GPCR family 2 0.0018 0.0066 0.0339
Brugia malayi isocitrate dehydrogenase 0.0016 0.0046 0.0225
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0048 0.0249
Schistosoma mansoni hypothetical protein 0.0039 0.0244 0.1254
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.017 0.1347 0.1307
Echinococcus multilocularis ornithine aminotransferase 0.017 0.1347 0.6919
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0398 0.1957
Onchocerca volvulus 0.0036 0.0217 0.0932
Schistosoma mansoni hypothetical protein 0.0026 0.0131 0.0675
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.1197 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0058 0.04 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0531 0.2727
Echinococcus multilocularis GPCR, family 2 0.0018 0.0066 0.0339
Mycobacterium ulcerans hypothetical protein 0.1197 1 1
Leishmania major hypothetical protein, conserved 0.0058 0.04 0.7308
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.1197 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.2031 1
Schistosoma mansoni hypothetical protein 0.0018 0.0066 0.0339
Brugia malayi MH1 domain containing protein 0.0016 0.0048 0.0238
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0241 0.1947 1
Schistosoma mansoni Smad4 0.0016 0.0048 0.0249
Brugia malayi hypothetical protein 0.0058 0.04 0.197
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0217 0.1112
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0046 0.0225
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0066 0.0339
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.017 0.1347 1
Onchocerca volvulus 0.0286 0.2324 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.04 0.197
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.017 0.1347 0.0862
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.017 0.1347 0.1307
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.1197 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0058 0.04 0.2725
Trypanosoma brucei PAB1-binding protein , putative 0.0058 0.04 1
Mycobacterium ulcerans L-lysine aminotransferase 0.017 0.1347 0.0862
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0048 0.0249
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0217 0.1112
Echinococcus multilocularis Smad4 0.0016 0.0048 0.0249
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0178 0.1414 0.6086
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0217 0.1112
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0217 0.1112
Brugia malayi hypothetical protein 0.0174 0.1382 0.6806
Echinococcus multilocularis ornithine aminotransferase 0.017 0.1347 0.6919
Brugia malayi MH1 domain containing protein 0.0016 0.0048 0.0238
Echinococcus granulosus Smad4 0.0016 0.0048 0.0249
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0066 0.0325
Brugia malayi N-terminal motif family protein 0.0178 0.1414 0.6963
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0217 0.1112
Schistosoma mansoni smad1 5 8 and 0.0016 0.0048 0.0249
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0046 0.0234
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0241 0.1947 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.017 0.1347 0.663
Plasmodium falciparum ataxin-2 like protein, putative 0.0058 0.04 0.2725
Schistosoma mansoni hypothetical protein 0.0018 0.0066 0.0339
Loa Loa (eye worm) pax transcription factor protein 2 0.0239 0.1931 0.9507
Loa Loa (eye worm) hypothetical protein 0.0174 0.1382 0.6806
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2031 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1413 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 5.6234 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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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