Detailed information for compound 1791647

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 319.422 | Formula: C16H21N3O2S
  • H donors: 2 H acceptors: 1 LogP: 2.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=S)NCc1cn(c2c1cccc2)C(=O)OC(C)(C)C
  • InChi: 1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-10-11(9-18-14(22)17-4)12-7-5-6-8-13(12)19/h5-8,10H,9H2,1-4H3,(H2,17,18,22)
  • InChiKey: DOJOLBRFTOIAKX-UHFFFAOYSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0588 0.0409 0.0267
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.1241 0.1334 0.1288
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0703 0.0571 0.3294
Schistosoma mansoni alpha-13-mannosyl-glycoprotein beta-1 2-n-acetylglucosaminyltransferase 0.0588 0.0409 0.0357
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0703 0.0571 0.0169
Toxoplasma gondii dgat2l1-prov protein 0.1523 0.1734 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0415 0.0163 1
Giardia lamblia Hypothetical protein 0.0415 0.0163 0.5
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0337 0.0053 0.0307
Plasmodium falciparum diacylglycerol O-acyltransferase 0.1241 0.1334 0.5
Giardia lamblia Hypothetical protein 0.0415 0.0163 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0357 0.0081 0.5
Loa Loa (eye worm) hypothetical protein 0.0691 0.0554 0.0414
Brugia malayi diacylglycerol acyltransferase family protein 0.1523 0.1734 0.1381
Loa Loa (eye worm) hypothetical protein 0.0703 0.0571 0.0431
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.1241 0.1334 0.0965
Leishmania major diacylglycerol acyltransferase, putative 0.0337 0.0053 0.0307
Schistosoma mansoni 6-phosphofructokinase 0.0703 0.0571 0.0521
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0337 0.0053 0.0307
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0337 0.0053 0.0307
Trichomonas vaginalis conserved hypothetical protein 0.0357 0.0081 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.1241 0.1334 0.7622
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.1523 0.1734 0.169
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.1241 0.1334 0.5
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0337 0.0053 0.0307
Loa Loa (eye worm) diacylglycerol acyltransferase 0.1241 0.1334 0.1206
Trichomonas vaginalis conserved hypothetical protein 0.0357 0.0081 0.5
Brugia malayi diacylglycerol acyltransferase 0.1241 0.1334 0.0965
Loa Loa (eye worm) diacylglycerol acyltransferase 0.1523 0.1734 0.1611
Leishmania major hypothetical protein, unknown function,protein, unknown function 0.0337 0.0053 0.0307
Leishmania major diacylglycerol acyltransferase, putative 0.0337 0.0053 0.0307
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0691 0.0554 0.3197
Trichomonas vaginalis conserved hypothetical protein 0.0357 0.0081 0.5
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.7357 1 1
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.1241 0.1334 0.0965
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0703 0.0571 0.0169
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0415 0.0163 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0691 0.0554 0.3197
Trichomonas vaginalis conserved hypothetical protein 0.0357 0.0081 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0691 0.0554 0.3197
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0703 0.0571 0.3294
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.1523 0.1734 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0703 0.0571 0.3294
Mycobacterium ulcerans hypothetical protein 0.0415 0.0163 1
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.7357 1 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.1523 0.1734 1
Loa Loa (eye worm) hypothetical protein 0.1033 0.1038 0.0906
Trichomonas vaginalis conserved hypothetical protein 0.0357 0.0081 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0357 0.0081 0.5
Loa Loa (eye worm) hypothetical protein 0.0588 0.0409 0.0267
Loa Loa (eye worm) hypothetical protein 0.7357 1 1
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.1523 0.1734 1
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.1241 0.1334 0.7622
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0703 0.0571 0.3294
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.7357 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0357 0.0081 0.5
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0337 0.0053 0.0307
Onchocerca volvulus 0.1523 0.1734 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0691 0.0554 0.3197
Leishmania major diacylglycerol acyltransferase, putative 0.1523 0.1734 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 umol/L Antiproliferative activity against human A549 cells assessed as cell viability after 72 hrs by MTT assay ChEMBL. 24012378

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.

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