Detailed information for compound 1196774

Basic information

Technical information
  • TDR Targets ID: 1196774
  • Name: cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)ben zoate
  • MW: 350.433 | Formula: C17H22N2O4S
  • H donors: 1 H acceptors: 4 LogP: 2.8 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCNS(=O)(=O)c1ccc(cc1)C(=O)OCC1CCCCC1
  • InChi: 1S/C17H22N2O4S/c18-11-4-12-19-24(21,22)16-9-7-15(8-10-16)17(20)23-13-14-5-2-1-3-6-14/h7-10,14,19H,1-6,12-13H2
  • InChiKey: WPWVQXMGJNOJCC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(2-cyanoethylsulfamoyl)benzoic acid cyclohexylmethyl ester
  • T5558260
  • ZINC05088417

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Kinesin-5 0.006 0.0564 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.023 0.1767
Plasmodium vivax kinesin-5 0.006 0.0564 1
Entamoeba histolytica kinesin, putative 0.006 0.0564 0.887
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0282 0.0282
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0039 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0377 0.0666
Schistosoma mansoni kinesin eg-5 0.006 0.0564 0.115
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0377 0.2902
Schistosoma mansoni hypothetical protein 0.04 0.4902 1
Echinococcus multilocularis kinesin family 1 0.046 0.5663 0.5663
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0377 0.0377
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0428 0.3289
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0039 0.0039
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0377 0.0666
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.063 0.4849
Schistosoma mansoni hypothetical protein 0.0034 0.023 0.0469
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0039 0.0297
Loa Loa (eye worm) kinesin-like protein KLP2 0.006 0.0564 0.4334
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.063 0.4849
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.023 0.1767
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0377 0.077
Echinococcus granulosus geminin 0.0167 0.1928 0.3405
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0377 0.0377
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0428 0.3289
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0039 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.063 0.063
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.063 0.1286
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.13 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.063 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0039 0.0297
Schistosoma mansoni hypothetical protein 0.0167 0.1928 0.3934
Schistosoma mansoni hypothetical protein 0.0167 0.1928 0.3934
Echinococcus granulosus kinesin family 1 0.046 0.5663 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.13 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0039 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0377 0.077
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0039 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0039 0.0068
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.063 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0377 0.077
Schistosoma mansoni ap endonuclease 0.0019 0.0039 0.0079
Toxoplasma gondii kinesin motor domain-containing protein 0.006 0.0564 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.063 1
Echinococcus multilocularis geminin 0.0167 0.1928 0.1928
Brugia malayi Kinesin motor domain containing protein 0.006 0.0564 0.4334
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.063 0.1113
Schistosoma mansoni ap endonuclease 0.0019 0.0039 0.0079
Loa Loa (eye worm) hypothetical protein 0.0049 0.0428 0.3289
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0039 0.5
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.063 1
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0282 0.0497
Plasmodium falciparum kinesin-5 0.006 0.0564 1
Brugia malayi MH2 domain containing protein 0.0118 0.13 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0039 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0428 0.3289
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0377 0.2902
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.063 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Saccharomyces cerevisiae ChEMBL23
Homo sapiens 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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