Detailed information for compound 715596

Basic information

Technical information
  • TDR Targets ID: 715596
  • Name: N-cycloheptyl-2-methylsulfanylbenzamide
  • MW: 263.398 | Formula: C15H21NOS
  • H donors: 1 H acceptors: 1 LogP: 4.06 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccccc1C(=O)NC1CCCCCC1
  • InChi: 1S/C15H21NOS/c1-18-14-11-7-6-10-13(14)15(17)16-12-8-4-2-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,16,17)
  • InChiKey: QGVDIKUAQQEFSJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cycloheptyl-2-methylsulfanyl-benzamide
  • N-cycloheptyl-2-(methylthio)benzamide
  • MLS000538531
  • SMR000144568
  • T5339903
  • ZINC01064799

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

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
Schistosoma mansoni gliotactin 0.0193 0.0858 0.0602
Echinococcus multilocularis acetylcholinesterase 0.1144 0.5741 1
Echinococcus multilocularis neuroligin 0.0193 0.0858 0.1071
Plasmodium falciparum plasmepsin IX 0.0079 0.0272 0.5
Plasmodium falciparum plasmepsin VI 0.0079 0.0272 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0079 0.0272 0.5
Onchocerca volvulus 0.0193 0.0858 1
Plasmodium falciparum plasmepsin V 0.0079 0.0272 0.5
Onchocerca volvulus 0.0193 0.0858 1
Plasmodium vivax aspartyl protease, putative 0.0079 0.0272 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0055 0.0146 0.1463
Plasmodium falciparum plasmepsin I 0.0079 0.0272 0.5
Brugia malayi Carboxylesterase family protein 0.0193 0.0858 0.1071
Plasmodium vivax aspartyl proteinase, putative 0.0079 0.0272 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0031 0.0024 0.0275
Echinococcus granulosus acetylcholinesterase 0.1144 0.5741 1
Brugia malayi hypothetical protein 0.0193 0.0858 0.1071
Brugia malayi Carboxylesterase family protein 0.1144 0.5741 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0193 0.0858 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0031 0.0024 0.0275
Loa Loa (eye worm) hypothetical protein 0.0193 0.0858 0.1071
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0193 0.0858 0.0602
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0193 0.0858 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0079 0.0272 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0193 0.0858 0.0602
Echinococcus granulosus neuroligin 0.0193 0.0858 0.1071
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0107 0.0416 0.4848
Loa Loa (eye worm) hypothetical protein 0.0193 0.0858 0.1071
Loa Loa (eye worm) hypothetical protein 0.1144 0.5741 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0055 0.0146 0.1698
Plasmodium vivax aspartyl protease, putative 0.0079 0.0272 0.5
Loa Loa (eye worm) hypothetical protein 0.0193 0.0858 0.1071
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0193 0.0858 0.1071
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0193 0.0858 0.0602
Plasmodium falciparum plasmepsin VIII, putative 0.0079 0.0272 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0048 0.0111 0.1298
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0193 0.0858 0.1071
Brugia malayi Carboxylesterase family protein 0.0193 0.0858 0.1071
Plasmodium falciparum plasmepsin II 0.0079 0.0272 0.5
Toxoplasma gondii aspartyl protease ASP3 0.0079 0.0272 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0193 0.0858 0.1071
Echinococcus granulosus para nitrobenzyl esterase 0.0193 0.0858 0.1071
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0193 0.0858 1
Echinococcus multilocularis carboxylesterase 5A 0.1144 0.5741 1
Plasmodium vivax plasmepsin V, putative 0.0079 0.0272 0.5
Onchocerca volvulus 0.0193 0.0858 1
Echinococcus granulosus acetylcholinesterase 0.1144 0.5741 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0193 0.0858 1
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0162 0.0697 0.7252
Loa Loa (eye worm) hypothetical protein 0.0193 0.0858 0.1071
Loa Loa (eye worm) hypothetical protein 0.1144 0.5741 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0193 0.0858 0.0602
Treponema pallidum hypothetical protein 0.0026 0 0.5
Plasmodium vivax plasmepsin IV, putative 0.0079 0.0272 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0055 0.0146 0.1698
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0193 0.0858 1
Trichomonas vaginalis aldehyde oxidase, putative 0.0162 0.0697 0.7252
Echinococcus granulosus BC026374 protein S09 family 0.0193 0.0858 0.1071
Brugia malayi GnHR receptor homolog 0.0096 0.0358 0.0158
Loa Loa (eye worm) carboxylesterase 0.1144 0.5741 1
Echinococcus granulosus carboxylesterase 5A 0.1144 0.5741 1
Loa Loa (eye worm) hypothetical protein 0.0193 0.0858 0.1071
Loa Loa (eye worm) carboxylesterase 0.0193 0.0858 0.1071
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0076 0.0257 0.2996
Schistosoma mansoni acetylcholinesterase 0.0193 0.0858 0.0602
Plasmodium falciparum plasmepsin III 0.0079 0.0272 0.5
Plasmodium vivax aspartyl protease, putative 0.0079 0.0272 0.5
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0079 0.0272 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.1144 0.5741 1
Echinococcus multilocularis acetylcholinesterase 0.1144 0.5741 1
Loa Loa (eye worm) carboxylesterase 0.0193 0.0858 0.1071
Plasmodium falciparum plasmepsin VII 0.0079 0.0272 0.5
Toxoplasma gondii aspartyl protease ASP1 0.0079 0.0272 0.5
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0162 0.0697 0.7252
Onchocerca volvulus 0.0193 0.0858 1
Toxoplasma gondii aspartyl protease 0.0079 0.0272 0.5
Onchocerca volvulus 0.0193 0.0858 1
Loa Loa (eye worm) hypothetical protein 0.0193 0.0858 0.1071
Loa Loa (eye worm) hypothetical protein 0.0193 0.0858 0.1071
Brugia malayi Carboxylesterase family protein 0.1144 0.5741 1
Brugia malayi Carboxylesterase family protein 0.0193 0.0858 0.1071
Echinococcus multilocularis para nitrobenzyl esterase 0.0193 0.0858 0.1071
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1144 0.5741 0.5622
Brugia malayi Carboxylesterase family protein 0.0193 0.0858 0.1071
Mycobacterium tuberculosis Carboxylesterase LipT 0.0193 0.0858 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0193 0.0858 0.0602
Plasmodium falciparum plasmepsin IV 0.0079 0.0272 0.5
Plasmodium falciparum plasmepsin X 0.0079 0.0272 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0076 0.0257 0.2798
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0076 0.0257 0.2996

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 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
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.