Detailed information for compound 1442785

Basic information

Technical information
  • TDR Targets ID: 1442785
  • Name: 5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thi adiazol-2-amine
  • MW: 283.37 | Formula: C11H13N3O2S2
  • H donors: 1 H acceptors: 4 LogP: 1.61 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)S(=O)(=O)CCc1nnc(s1)N
  • InChi: 1S/C11H13N3O2S2/c1-8-2-4-9(5-3-8)18(15,16)7-6-10-13-14-11(12)17-10/h2-5H,6-7H2,1H3,(H2,12,14)
  • InChiKey: CFYGMOYWXOCYTD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]amine
  • 302956-47-4
  • 5-[2-(Toluene-4-sulfonyl)-ethyl]-[1,3,4]thiadiazol-2-ylamine
  • BAS 00137978
  • ZINC00197426
  • Oprea1_690758
  • Oprea1_684240
  • ST5000361
  • CBDivE_013550
  • MLS000525244
  • SMR000122118

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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 survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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 GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus guanine nucleotide binding protein Gs 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni glutathione synthetase 0.0333 0.2366 0.2197
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1996 0.1819
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1996 0.1819
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0333 0.2366 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1321 1 0.5
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0333 0.2366 0.2366
Onchocerca volvulus 0.0058 0.0239 0.5
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0333 0.2366 0.2197
Schistosoma mansoni hypothetical protein 0.0058 0.0239 0.0024
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.1321 1 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.1321 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0333 0.2366 0.5
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.1321 1 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.1321 1 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.1321 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.1321 1 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0333 0.2366 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.1321 1 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.1321 1 1
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0333 0.2366 0.2197
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0333 0.2366 0.2197
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1321 1 1
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0333 0.2366 0.2366
Brugia malayi Polyprenyl synthetase family protein 0.0333 0.2366 0.2366
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0216 0.0216
Leishmania major farnesyl pyrophosphate synthase 0.1321 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1321 1 0.5
Giardia lamblia Farnesyl diphosphate synthase 0.1321 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.1996 0.1996
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0333 0.2366 0.2197
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0333 0.2366 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0333 0.2366 0.5
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0333 0.2366 0.5
Echinococcus granulosus farnesyl pyrophosphate synthase 0.1321 1 1
Brugia malayi hypothetical protein 0.0286 0.1996 0.1996
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0333 0.2366 0.2197
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0333 0.2366 0.2197
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.1321 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0216 0.0216
Loa Loa (eye worm) polyprenyl synthetase 0.1321 1 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1321 1 1
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0333 0.2366 0.2197
Loa Loa (eye worm) polyprenyl synthetase 0.0333 0.2366 0.2366
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0333 0.2366 0.5
Schistosoma mansoni survival motor neuron protein 0.0058 0.0239 0.0024
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0333 0.2366 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.1321 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0239 0.0239
Schistosoma mansoni trans-prenyltransferase 0.0333 0.2366 0.2197

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 17.7827941 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.8913 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) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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