Detailed information for compound 318699

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 222.35 | Formula: C12H18N2S
  • H donors: 1 H acceptors: 0 LogP: 3.05 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCS/C(=N\C)/NCc1ccccc1
  • InChi: 1S/C12H18N2S/c1-3-9-15-12(13-2)14-10-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,13,14)
  • InChiKey: ZGVZSPXIGRFDAR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0032 0.0052 0.0052
Trypanosoma cruzi hypothetical protein 0.0025 0.0025 0.0025
Schistosoma mansoni patched 1 0.1145 0.4079 0.4048
Echinococcus granulosus Protein patched homolog 1 0.1145 0.4079 0.4064
Giardia lamblia Multidrug resistance-associated protein 1 0.0032 0.0052 0.0002
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1145 0.4079 0.4079
Brugia malayi multidrug resistance related protein 1 0.0032 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.1145 0.4079 0.4079
Toxoplasma gondii hypothetical protein 0.0192 0.0629 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1304 0.4657 1
Echinococcus multilocularis sterol regulatory element binding protein 0.1145 0.4079 0.4064
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.278 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1145 0.4079 0.4048
Entamoeba histolytica multidrug resistance protein, putative 0.0032 0.0052 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.278 1 1
Trypanosoma brucei p-glycoprotein 0.0032 0.0052 0.0052
Brugia malayi ABC transporter transmembrane region family protein 0.0032 0.0052 0.0052
Leishmania major ABC-thiol transporter 0.0032 0.0052 0.0052
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.278 1 1
Giardia lamblia MRP-like ABC transporter 0.0032 0.0052 0.0002
Echinococcus multilocularis protein dispatched 1 0.1145 0.4079 0.4064
Echinococcus granulosus sterol regulatory element binding protein 0.1145 0.4079 0.4064
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1304 0.4657 1
Entamoeba histolytica ABC transporter, putative 0.0032 0.0052 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0032 0.0052 0.0052
Entamoeba histolytica hypothetical protein 0.0032 0.0052 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.278 1 1
Loa Loa (eye worm) hypothetical protein 0.278 1 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.278 1 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0032 0.0052 0.0052
Echinococcus granulosus Niemann Pick C1 protein 0.1145 0.4079 0.4064
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1304 0.4657 1
Giardia lamblia ABC transporter, putative 0.0032 0.0052 0.0002
Loa Loa (eye worm) hypothetical protein 0.0032 0.0052 0.0052
Echinococcus multilocularis protein patched 0.1145 0.4079 0.4064
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0192 0.0629 0.0629
Entamoeba histolytica ATP-binding cassette protein, putative 0.0032 0.0052 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0032 0.0052 0.5
Trypanosoma brucei multidrug resistance protein E 0.0032 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0192 0.0629 0.0629
Leishmania major p-glycoprotein e 0.0032 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0192 0.0629 0.0629
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.278 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0032 0.0052 0.0052
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0032 0.0052 0.0052
Echinococcus granulosus multidrug resistance associated protein 7 0.0032 0.0052 0.0027
Loa Loa (eye worm) multidrug resistance-associated protein 0.0025 0.0026 0.0026
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0032 0.0052 0.0052
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0032 0.0052 0.0052
Echinococcus granulosus multidrug resistance associated protein 1 0.0032 0.0052 0.0027
Loa Loa (eye worm) hypothetical protein 0.0192 0.0629 0.0629
Echinococcus multilocularis multidrug resistance associated protein 7 0.0032 0.0052 0.0027
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1304 0.4657 1
Leishmania major pentamidine resistance protein 1 0.0032 0.0052 0.0052
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.278 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0032 0.0052 0.0052
Giardia lamblia Multidrug resistance-associated protein 1 0.0032 0.0052 0.0002
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0032 0.0052 0.0052
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.278 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0051 0.0051
Entamoeba histolytica ATP-binding cassette protein, putative 0.0032 0.0052 0.5
Brugia malayi CHE-14 protein 0.1145 0.4079 0.4079
Trypanosoma cruzi multidrug resistance protein E, putative 0.0032 0.0052 0.0052
Echinococcus multilocularis multidrug resistance associated protein 1 0.0032 0.0052 0.0027
Loa Loa (eye worm) hypothetical protein 0.0032 0.0052 0.0052
Echinococcus multilocularis Niemann Pick C1 protein 0.1145 0.4079 0.4064
Entamoeba histolytica ATP-binding cassette protein, putative 0.0032 0.0052 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -39.58 % Percent inhibition of nitrite release in lipopolysaccharide (LPS) treated J774.A1 macrophage cell lines at concentration of 1E-5M ChEMBL. 15664809
Inhibition (functional) = -39.58 % Percent inhibition of nitrite release in lipopolysaccharide (LPS) treated J774.A1 macrophage cell lines at concentration of 1E-5M ChEMBL. 15664809
Inhibition (functional) = -33.71 % Percent inhibition of nitrite release in lipopolysaccharide (LPS) treated J774.A1 macrophage cell lines at concentration of 1E-6M ChEMBL. 15664809
Inhibition (functional) = -33.71 % Percent inhibition of nitrite release in lipopolysaccharide (LPS) treated J774.A1 macrophage cell lines at concentration of 1E-6M ChEMBL. 15664809
Inhibition (functional) = -31.36 % Percent inhibition of nitrite release in lipopolysaccharide (LPS) treated J774.A1 macrophage cell lines at concentration of 1E-7M ChEMBL. 15664809
Inhibition (functional) = -31.36 % Percent inhibition of nitrite release in lipopolysaccharide (LPS) treated J774.A1 macrophage cell lines at concentration of 1E-7M ChEMBL. 15664809
Inhibition (functional) = -7.96 % Percent inhibition of nitrite release in lipopolysaccharide (LPS) treated J774.A1 macrophage cell lines at concentration of 1E-8M ChEMBL. 15664809
Inhibition (functional) = -7.96 % Percent inhibition of nitrite release in lipopolysaccharide (LPS) treated J774.A1 macrophage cell lines at concentration of 1E-8M ChEMBL. 15664809

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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