TDR Targets

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)C[C@](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/t19-/m1/s1
InChiKey: WRDUALGNCVZVAK-LJQANCHMSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0146	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.1253	0.5143	0.1655
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.1263	0.5192	0.5
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.2298	1	1
Schistosoma mansoni	tyrosine kinase	0.1027	0.4094	0.4018
Loa Loa (eye worm)	TK/INSR protein kinase	0.2298	1	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.1263	0.5192	0.5
Schistosoma mansoni	tyrosine kinase	0.1045	0.418	0.4106
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0146	0	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.1263	0.5192	1
Echinococcus multilocularis	mitogen activated protein kinase	0.1263	0.5192	0.513
Echinococcus multilocularis	epidermal growth factor receptor	0.1045	0.418	0.4106
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.1263	0.5192	0.5
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0298	0.0708	0.5
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.1263	0.5192	0.5
Schistosoma mansoni	tyrosine kinase	0.1027	0.4094	0.4018
Schistosoma mansoni	tyrosine kinase	0.2298	1	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.1263	0.5192	0.513
Echinococcus granulosus	mitogen activated protein kinase 3	0.1263	0.5192	0.513
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
Trichomonas vaginalis	CMGC family protein kinase	0.1263	0.5192	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0298	0.0708	0.5
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.1263	0.5192	0.5
Brugia malayi	MAP kinase sur-1	0.1263	0.5192	0.1738
Giardia lamblia	Kinase, CMGC MAPK	0.1263	0.5192	1
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.1045	0.418	0.4106
Trichomonas vaginalis	CMGC family protein kinase	0.1263	0.5192	1
Schistosoma mansoni	tyrosine kinase	0.1045	0.418	0.4106
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.1263	0.5192	0.1738
Echinococcus granulosus	mitogen activated protein kinase	0.1263	0.5192	0.513
Schistosoma mansoni	microtubule-associated protein tau	0.0704	0.2593	0.2498
Schistosoma mansoni	tyrosine kinase	0.1045	0.418	0.4106
Echinococcus granulosus	epidermal growth factor receptor	0.1045	0.418	0.4106
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0298	0.0708	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.1263	0.5192	1
Echinococcus granulosus	microtubule associated protein 2	0.0704	0.2593	0.2498
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0235	0.0413	1
Schistosoma mansoni	tyrosine kinase	0.1027	0.4094	0.4018
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.1263	0.5192	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.1263	0.5192	0.513
Echinococcus multilocularis		0.03	0.0718	0.06
Echinococcus multilocularis	insulin receptor	0.2298	1	1
Trypanosoma brucei	protein kinase, putative	0.1263	0.5192	0.5
Echinococcus granulosus	insulin receptor	0.2298	1	1
Brugia malayi	Protein kinase domain containing protein	0.1271	0.523	0.1803
Schistosoma mansoni	tyrosine kinase	0.2298	1	1
Echinococcus granulosus	epidermal growth factor receptor	0.1045	0.418	0.4106
Echinococcus multilocularis	epidermal growth factor receptor	0.1045	0.418	0.4106
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.2298	1	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.1263	0.5192	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.0225 ug ml-1	Antifungal activity against Candida albicans after 48 hrs by microbroth dilution technique	ChEMBL.	No reference
MIC (functional)	= 50 ug ml-1	Antifungal activity against Cryptococcus neoformans after 72 hrs by microbroth dilution technique	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

ChEMBL: CHEMBL3221313

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.

Detailed information for compound 1850615