Detailed information for compound 46318

Basic information

Technical information
  • TDR Targets ID: 46318
  • Name: 2-cyclohexylsulfanyl-5-methyl-6-(phenylsulfan ylmethyl)-1H-pyrimidin-4-one
  • MW: 346.51 | Formula: C18H22N2OS2
  • H donors: 1 H acceptors: 3 LogP: 5.24 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc(SC2CCCCC2)nc(c1C)CSc1ccccc1
  • InChi: 1S/C18H22N2OS2/c1-13-16(12-22-14-8-4-2-5-9-14)19-18(20-17(13)21)23-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21)
  • InChiKey: QMPHQTSJSQLBAG-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(cyclohexylthio)-5-methyl-6-[(phenylthio)methyl]-1H-pyrimidin-4-one

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
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0144 0.0344 0.0082
Plasmodium vivax hypothetical protein, conserved 0.0131 0.027 0.5
Schistosoma mansoni hypothetical protein 0.0238 0.0868 0.1474
Echinococcus granulosus acetylcholinesterase 0.0855 0.4331 1
Schistosoma mansoni gliotactin 0.0144 0.0344 0.0181
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0131 0.027 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0144 0.0344 0.0761
Brugia malayi Carboxylesterase family protein 0.0144 0.0344 0.0761
Echinococcus multilocularis neuroligin 0.0144 0.0344 0.0761
Echinococcus granulosus lysine specific histone demethylase 1A 0.0131 0.027 0.059
Echinococcus granulosus acetylcholinesterase 0.0855 0.4331 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0131 0.027 0.5
Echinococcus multilocularis acetylcholinesterase 0.0855 0.4331 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1733 0.9263 1
Brugia malayi Carboxylesterase family protein 0.0144 0.0344 0.0761
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0144 0.0344 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0855 0.4331 1
Brugia malayi indoleamine 2,3-dioxygenase 0.0238 0.0868 0.1977
Echinococcus multilocularis acetylcholinesterase 0.0855 0.4331 1
Leishmania major UDP-galactopyranose mutase 0.0131 0.027 0.5
Brugia malayi Carboxylesterase family protein 0.0144 0.0344 0.0761
Loa Loa (eye worm) hypothetical protein 0.0144 0.0344 0.0793
Loa Loa (eye worm) hypothetical protein 0.0144 0.0344 0.0793
Trypanosoma cruzi UDP-galactopyranose mutase 0.0131 0.027 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0131 0.027 0.5
Brugia malayi Carboxylesterase family protein 0.0855 0.4331 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0855 0.4331 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0131 0.027 0.5
Brugia malayi hypothetical protein 0.0131 0.027 0.059
Echinococcus granulosus neuroligin 0.0144 0.0344 0.0761
Onchocerca volvulus 0.0144 0.0344 1
Brugia malayi hypothetical protein 0.0144 0.0344 0.0761
Loa Loa (eye worm) indoleamine 2,3-dioxygenase 0.0238 0.0868 0.2005
Loa Loa (eye worm) hypothetical protein 0.0855 0.4331 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0144 0.0344 0.0076
Loa Loa (eye worm) carboxylesterase 0.0144 0.0344 0.0793
Loa Loa (eye worm) hypothetical protein 0.0131 0.027 0.0623
Echinococcus multilocularis para nitrobenzyl esterase 0.0144 0.0344 0.0761
Schistosoma mansoni BC026374 protein (S09 family) 0.0144 0.0344 0.0181
Echinococcus multilocularis 0.0131 0.027 0.059
Loa Loa (eye worm) hypothetical protein 0.0131 0.027 0.0623
Loa Loa (eye worm) hypothetical protein 0.0131 0.027 0.0623
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0144 0.0344 0.0761
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0144 0.0344 0.0181
Onchocerca volvulus 0.0144 0.0344 1
Onchocerca volvulus 0.0144 0.0344 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.027 0.0623
Brugia malayi Carboxylesterase family protein 0.0855 0.4331 1
Schistosoma mansoni hypothetical protein 0.0238 0.0868 0.1474
Onchocerca volvulus 0.0144 0.0344 1
Loa Loa (eye worm) carboxylesterase 0.0855 0.4331 1
Onchocerca volvulus 0.0144 0.0344 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.0344 0.0793
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0144 0.0344 0.0761
Brugia malayi SWIRM domain containing protein 0.0131 0.027 0.059
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0131 0.027 0.059
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0144 0.0344 0.0181
Echinococcus granulosus para nitrobenzyl esterase 0.0144 0.0344 0.0761
Echinococcus granulosus carboxylesterase 5A 0.0855 0.4331 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.0344 0.0793
Plasmodium falciparum protoporphyrinogen oxidase 0.0131 0.027 0.5
Loa Loa (eye worm) hypothetical protein 0.0855 0.4331 1
Echinococcus multilocularis carboxylesterase 5A 0.0855 0.4331 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0144 0.0344 0.0082
Echinococcus granulosus BC026374 protein S09 family 0.0144 0.0344 0.0761
Echinococcus multilocularis protoporphyrinogen oxidase 0.0131 0.027 0.059
Trichomonas vaginalis spcc417.12 protein, putative 0.0144 0.0344 0.5
Schistosoma mansoni acetylcholinesterase 0.0144 0.0344 0.0181
Brugia malayi amine oxidase, flavin-containing family protein 0.0131 0.027 0.059
Loa Loa (eye worm) hypothetical protein 0.0131 0.027 0.0623
Toxoplasma gondii histone lysine-specific demethylase 0.0131 0.027 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0131 0.027 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0131 0.027 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.0344 0.0793
Loa Loa (eye worm) hypothetical protein 0.0144 0.0344 0.0793
Echinococcus granulosus indoleamine 23 dioxygenase 2 0.0238 0.0868 0.1977
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0144 0.0344 0.0181
Plasmodium vivax hypothetical protein, conserved 0.0131 0.027 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1864 1 1
Loa Loa (eye worm) carboxylesterase 0.0144 0.0344 0.0793
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0131 0.027 0.5
Brugia malayi Carboxylesterase family protein 0.0144 0.0344 0.0761
Schistosoma mansoni neuroligin 3 (S09 family) 0.0144 0.0344 0.0181
Echinococcus granulosus lysine specific histone demethylase 1A 0.0131 0.027 0.059
Loa Loa (eye worm) hypothetical protein 0.0131 0.027 0.0623
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0131 0.027 0.5
Echinococcus multilocularis indoleamine 2,3 dioxygenase 2 0.0238 0.0868 0.1977
Loa Loa (eye worm) hypothetical protein 0.0144 0.0344 0.0793
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0144 0.0344 0.0082

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 300 uM Dose required to reduce the viablity of mock-infected cells by 50% ChEMBL. 9154967
CC50 (functional) > 300 uM Dose required to reduce the viablity of mock-infected cells by 50% ChEMBL. 9154967
EC50 (functional) = 150 uM Dose required to achieve 50% protection of MT-4 cells from the HIV-1 induced cytopathogenicity in mock-infected MT-4 cells ChEMBL. 9154967
EC50 (functional) = 150 uM Dose required to achieve 50% protection of MT-4 cells from the HIV-1 induced cytopathogenicity in mock-infected MT-4 cells ChEMBL. 9154967
Ratio (functional) > 2 Selectivity index is the ratio of CC50 to EC50 ChEMBL. 9154967
Ratio (functional) > 2 Selectivity index is the ratio of CC50 to EC50 ChEMBL. 9154967

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

1 literature reference was collected for this gene.

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