Detailed information for compound 1017341

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.43 | Formula: C19H24F2N6O
  • H donors: 1 H acceptors: 5 LogP: 3.02 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCc1nnn(c1)CC(c1ccc(cc1F)F)(Cn1cncn1)O
  • InChi: 1S/C19H24F2N6O/c1-2-3-4-5-6-16-10-26(25-24-16)11-19(28,12-27-14-22-13-23-27)17-8-7-15(20)9-18(17)21/h7-10,13-14,28H,2-6,11-12H2,1H3
  • InChiKey: WRDUALGNCVZVAK-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
Echinococcus granulosus microtubule associated protein 2 0.0704 0.2593 0.2498
Brugia malayi MAP kinase sur-1 0.1263 0.5192 0.1738
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1263 0.5192 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.1263 0.5192 0.513
Schistosoma mansoni microtubule-associated protein tau 0.0704 0.2593 0.2498
Echinococcus granulosus mitogen activated protein kinase 0.1263 0.5192 0.513
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1263 0.5192 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1263 0.5192 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.2298 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1263 0.5192 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.2298 1 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0146 0 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.1045 0.418 0.4106
Trichomonas vaginalis CMGC family protein kinase 0.1263 0.5192 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0235 0.0413 1
Echinococcus granulosus insulin receptor 0.2298 1 1
Echinococcus multilocularis insulin receptor 0.2298 1 1
Echinococcus multilocularis 0.03 0.0718 0.06
Loa Loa (eye worm) hypothetical protein 0.1253 0.5143 0.1655
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0298 0.0708 0.5
Brugia malayi Protein kinase domain containing protein 0.1271 0.523 0.1803
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0146 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.1263 0.5192 1
Schistosoma mansoni serine/threonine protein kinase 0.1263 0.5192 0.513
Echinococcus multilocularis epidermal growth factor receptor 0.1045 0.418 0.4106
Echinococcus multilocularis epidermal growth factor receptor 0.1045 0.418 0.4106
Schistosoma mansoni tyrosine kinase 0.1027 0.4094 0.4018
Trypanosoma brucei protein kinase, putative 0.1263 0.5192 0.5
Schistosoma mansoni tyrosine kinase 0.2298 1 1
Echinococcus granulosus epidermal growth factor receptor 0.1045 0.418 0.4106
Echinococcus granulosus mitogen activated protein kinase 3 0.1263 0.5192 0.513
Schistosoma mansoni tyrosine kinase 0.1045 0.418 0.4106
Echinococcus multilocularis microtubule associated protein 2 0.0704 0.2593 0.2498
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1263 0.5192 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1263 0.5192 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.1263 0.5192 0.513
Giardia lamblia Kinase, CMGC MAPK 0.1263 0.5192 1
Treponema pallidum fructose-bisphosphate aldolase 0.0298 0.0708 0.5
Schistosoma mansoni tyrosine kinase 0.1027 0.4094 0.4018
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0298 0.0708 0.5
Schistosoma mansoni tyrosine kinase 0.1027 0.4094 0.4018
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1263 0.5192 0.5
Schistosoma mansoni tyrosine kinase 0.1045 0.418 0.4106
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1263 0.5192 0.5
Trichomonas vaginalis CMGC family protein kinase 0.1263 0.5192 1
Schistosoma mansoni tyrosine kinase 0.1045 0.418 0.4106
Schistosoma mansoni tyrosine kinase 0.2298 1 1
Echinococcus granulosus epidermal growth factor receptor 0.1045 0.418 0.4106
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1263 0.5192 0.1738
Echinococcus granulosus insulin growth factor 1 receptor beta 0.2298 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1263 0.5192 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 95 % Antimicrobial activity against Candida albicans infected Swiss mouse assessed as reduction of kidney fungal load at 50 mg/kg, po administered once daily for 7 days measured after 9 days ChEMBL. 19110424
IC50 (functional) < 0.01 ug ml-1 Antimicrobial activity against Cryptococcus neoformans by broth microdilution method ChEMBL. 19110424
IC50 (functional) = 0.018 ug ml-1 Antimicrobial activity against Candida albicans by broth microdilution method ChEMBL. 19110424
MIC (functional) = 0.02 ug ml-1 Antimicrobial activity against Cryptococcus neoformans by broth microdilution method ChEMBL. 19110424
MIC (functional) = 0.032 ug ml-1 Antimicrobial activity against Candida albicans by broth microdilution method ChEMBL. 19110424
MIC (functional) = 0.09 ug ml-1 Antifungal activity against Candida albicans after 48 hrs by microbroth dilution technique ChEMBL. No reference
MIC (functional) = 25 ug ml-1 Antifungal activity against Cryptococcus neoformans after 72 hrs by microbroth dilution technique ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Cryptococcus neoformans ChEMBL23 19110424
Candida albicans ChEMBL23 19110424

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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