Detailed information for compound 1230330

Basic information

Technical information
  • TDR Targets ID: 1230330
  • Name: N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitr obenzenesulfonamide
  • MW: 368.431 | Formula: C14H16N4O4S2
  • H donors: 1 H acceptors: 6 LogP: 3.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=S(=O)(c1ccc(cc1)[N+](=O)[O-])Nc1nnc(s1)C1CCCCC1
  • InChi: 1S/C14H16N4O4S2/c19-18(20)11-6-8-12(9-7-11)24(21,22)17-14-16-15-13(23-14)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,16,17)
  • InChiKey: ZYZYAMCRTULXFT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitro-benzenesulfonamide
  • ZINC02819082
  • ST5303424
  • BAS 05276897
  • N-(5-Cyclohexyl-[1,3,4]thiadiazol-2-yl)-4-nitro-benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens fatty acid synthase Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.2624 0.3934
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.667 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.1473 0.2424
Loa Loa (eye worm) hypothetical protein 0.0037 0.5124 0.4952
Loa Loa (eye worm) hypothetical protein 0.0019 0.1473 0.1173
Onchocerca volvulus 0.0037 0.5124 0.3542
Mycobacterium ulcerans polyketide synthase 0.0032 0.4024 0.481
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.4024 0.481
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3721 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.2449 0.172
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.3721 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.3644 0.5463
Brugia malayi Blistered cuticle protein 3 0.0037 0.5124 0.4281
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3644 0.4065
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.3644 0.4065
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.3457 0.5182
Mycobacterium ulcerans thioesterase 0.0025 0.2624 0.2064
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.1921 0.288
Brugia malayi Animal haem peroxidase family protein 0.0037 0.5124 0.4281
Loa Loa (eye worm) hypothetical protein 0.0037 0.5124 0.4952
Mycobacterium ulcerans polyketide synthase 0.003 0.3644 0.4065
Schistosoma mansoni hypothetical protein 0.0019 0.1473 0.2032
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.667 1
Brugia malayi Animal haem peroxidase family protein 0.0037 0.5124 0.4281
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.9122 0.8971
Loa Loa (eye worm) hypothetical protein 0.0037 0.5124 0.4952
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.3242 0.4861
Echinococcus granulosus GPCR family 2 0.0019 0.1473 0.2424
Echinococcus multilocularis peroxidasin 0.0037 0.5124 1
Onchocerca volvulus Peroxidase homolog 0.0037 0.5124 0.3542
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.3644 0.4065
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.2624 0.2064
Loa Loa (eye worm) hypothetical protein 0.0037 0.5124 0.4952
Schistosoma mansoni hypothetical protein 0.0019 0.1473 0.2032
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.1004 0.1505
Brugia malayi Calcitonin receptor-like protein seb-1 0.0061 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.3721 0.5
Brugia malayi hypothetical protein 0.002 0.1525 0.0061
Onchocerca volvulus Chorion peroxidase homolog 0.0037 0.5124 0.3542
Schistosoma mansoni peroxidasin 0.0037 0.5124 0.8383
Brugia malayi Animal haem peroxidase family protein 0.0037 0.5124 0.4281
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.4024 0.6033
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.1473 0.2424
Loa Loa (eye worm) animal heme peroxidase 0.0037 0.5124 0.4952
Brugia malayi hypothetical protein 0.0037 0.5124 0.4281
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.1495 0.2574
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.3644 0.2546
Loa Loa (eye worm) animal heme peroxidase 0.0037 0.5124 0.4952
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.1881 0.3708
Echinococcus multilocularis GPCR, family 2 0.0019 0.1473 0.2424
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.4024 0.481
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.3457 0.5182
Loa Loa (eye worm) hypothetical protein 0.0037 0.5124 0.4952
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.2449 0.172
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.1473 0.2424
Mycobacterium ulcerans thioesterase TesA 0.0025 0.2624 0.2064
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3644 0.4065
Loa Loa (eye worm) hypothetical protein 0.0037 0.5124 0.4952
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.2449 0.172
Schistosoma mansoni peroxidasin 0.0037 0.5124 0.8383
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.3242 0.3005
Brugia malayi hypothetical protein 0.003 0.3721 0.2636
Loa Loa (eye worm) blistered cuticle protein 3 0.0037 0.5124 0.4952
Echinococcus granulosus peroxidasin 0.0037 0.5124 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.5124 0.4952
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.4024 0.6033
Schistosoma mansoni hypothetical protein 0.0019 0.1473 0.2032
Loa Loa (eye worm) hypothetical protein 0.0037 0.5124 0.4952
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3721 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.7804 0.7727
Loa Loa (eye worm) hypothetical protein 0.0037 0.5124 0.4952
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.667 1
Schistosoma mansoni hypothetical protein 0.0042 0.6053 1
Loa Loa (eye worm) hypothetical protein 0.0061 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.4024 0.481
Onchocerca volvulus 0.0037 0.5124 0.3542
Brugia malayi AMP-binding enzyme family protein 0.0028 0.3242 0.2075
Leishmania major hypothetical protein, conserved 0.003 0.3721 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.3644 0.4065
Onchocerca volvulus 0.0052 0.8175 0.9285
Onchocerca volvulus Peroxidasin homolog 0.0037 0.5124 0.3542
Brugia malayi Animal haem peroxidase family protein 0.0037 0.5124 0.4281
Loa Loa (eye worm) hypothetical protein 0.0037 0.5124 0.4952
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3721 0.5
Brugia malayi Peroxidasin 0.0037 0.5124 0.4281
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.1473 0.1173
Brugia malayi latrophilin 2 splice variant baaae 0.0042 0.6053 0.5371
Loa Loa (eye worm) hypothetical protein 0.0037 0.5124 0.4952
Onchocerca volvulus Dual oxidase homolog 0.0037 0.5124 0.3542
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.4024 1
Loa Loa (eye worm) hypothetical protein 0.003 0.3721 0.35
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.2529 0.3792
Schistosoma mansoni hypothetical protein 0.0019 0.1473 0.2032
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.4024 0.6033
Loa Loa (eye worm) fatty acid synthase 0.003 0.3563 0.3337
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3644 0.4065
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.3721 0.9109
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.667 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0061 1 1
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.8555 1
Onchocerca volvulus Peroxidasin homolog 0.0037 0.5124 0.3542
Loa Loa (eye worm) hypothetical protein 0.0037 0.5124 0.4952
Brugia malayi Animal haem peroxidase family protein 0.0037 0.5124 0.4281
Loa Loa (eye worm) hypothetical protein 0.0042 0.6053 0.5915
Loa Loa (eye worm) animal heme peroxidase 0.0037 0.5124 0.4952
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.1473 0.2424
Loa Loa (eye worm) hypothetical protein 0.0037 0.5124 0.4952
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3721 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.5124 0.4952
Onchocerca volvulus Peroxidase homolog 0.0037 0.5124 0.3542
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.4024 0.481
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.4024 0.481
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.3644 0.5463
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.3644 0.5463
Onchocerca volvulus 0.0037 0.5124 0.3542
Loa Loa (eye worm) hypothetical protein 0.0017 0.0954 0.0636
Loa Loa (eye worm) animal heme peroxidase 0.0037 0.5124 0.4952

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 7.54 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 7.87 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 22.3872 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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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