TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 436.547 | Formula: C25H32N4O3
H donors: 0 H acceptors: 3 LogP: 3.24 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H](n1nnc(c1)C#CCOc1ccccc1)C[C@@H]1CC[C@@H](O1)[C@H](C(=O)N1CCCC1)C
InChi: 1S/C25H32N4O3/c1-19(17-23-12-13-24(32-23)20(2)25(30)28-14-6-7-15-28)29-18-21(26-27-29)9-8-16-31-22-10-4-3-5-11-22/h3-5,10-11,18-20,23-24H,6-7,12-17H2,1-2H3/t19-,20-,23+,24-/m1/s1
InChiKey: UYEMKQXXLJAUAZ-MYSJAJEPSA-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
Echinococcus multilocularis	voltage gated potassium channel	0.0126	0.0256	0.035
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.1491	0.6353	0.9563
Schistosoma mansoni	atypical protein kinase C	0.0769	0.3128	0.4709
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0434	0.1632	0.1611
Echinococcus multilocularis	Glutaredoxin protein 5	0.1475	0.6279	0.9453
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0086	0.0078	0.0081
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0086	0.0078	0.0022
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0086	0.0078	0.0081
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0769	0.3128	0.3111
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0769	0.3128	0.469
Schistosoma mansoni	serine/threonine protein kinase	0.0769	0.3128	0.4709
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.0024	0.0037
Plasmodium falciparum	calcium-dependent protein kinase 7	0.0081	0.0056	0.0051
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.0024	0.0037
Trypanosoma cruzi	Protein kinase B	0.1556	0.6641	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0078	0.0054
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0086	0.0078	0.0081
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0081	0.0056	1
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.1491	0.6353	1
Echinococcus granulosus	nervana 2	0.1475	0.6279	0.9453
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0086	0.0078	0.0081
Entamoeba histolytica	protein kinase, putative	0.0769	0.3128	0.3089
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0086	0.0078	0.0117
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0086	0.0078	0.0054
Toxoplasma gondii	protein kinase domain-containing protein	0.0081	0.0056	0.0033
Echinococcus granulosus	serine/threonine protein kinase	0.1556	0.6641	1
Echinococcus granulosus	Glutaredoxin protein 5	0.1475	0.6279	0.9453
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0086	0.0078	0.0081
Trichomonas vaginalis	AGC family protein kinase	0.2308	1	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0086	0.0078	0.0054
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0086	0.0078	0.0081
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0769	0.3128	0.3111
Entamoeba histolytica	protein kinase 2, putative	0.1491	0.6353	0.6333
Entamoeba histolytica	protein kinase, putative	0.2308	1	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.1556	0.6641	1
Echinococcus granulosus	serine threonine protein kinase nrc	0.1491	0.6353	0.9565
Trichomonas vaginalis	AGC family protein kinase	0.2308	1	1
Schistosoma mansoni	serine/threonine kinase	0.0769	0.3128	0.4709
Schistosoma mansoni	voltage-gated potassium channel	0.0474	0.181	0.2725
Echinococcus multilocularis	protein kinase c iota type	0.0769	0.3128	0.469
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0769	0.3128	0.469
Entamoeba histolytica	protein kinase, putative	0.2244	0.9712	0.9711
Schistosoma mansoni	voltage-gated potassium channel	0.0126	0.0256	0.0385
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0405	0.1504	0.1456
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0086	0.0078	0.0117
Echinococcus multilocularis	nervana 2	0.1475	0.6279	0.9453
Echinococcus granulosus	protein kinase c epsilon type	0.0769	0.3128	0.469
Echinococcus multilocularis	rac serine:threonine kinase	0.1556	0.6641	1
Trichomonas vaginalis	AGC family protein kinase	0.2308	1	1
Echinococcus granulosus	nervana 2	0.1475	0.6279	0.9453
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0769	0.3128	0.469
Echinococcus multilocularis	nervana 2	0.1475	0.6279	0.9453
Leishmania major	folate/biopterin transporter, putative	0.0081	0.0056	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.2244	0.9712	0.9712
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0086	0.0078	0.0117
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.1491	0.6353	0.9565
Leishmania major	protein kinase, putative	0.0081	0.0056	1
Echinococcus granulosus	hyperpolarization activated cyclic	0.0086	0.0078	0.0081
Leishmania major	protein kinase, putative	0.0081	0.0056	1
Toxoplasma gondii	calcium dependent protein kinase CDPK7	0.0081	0.0056	0.0033
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0769	0.3128	0.469
Schistosoma mansoni	serine/threonine protein kinase	0.0769	0.3128	0.4709
Schistosoma mansoni	serine/threonine protein kinase	0.0769	0.3128	0.4709
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0769	0.3128	0.469
Schistosoma mansoni	serine/threonine-protein kinase	0.1556	0.6641	1
Brugia malayi	protein kinase C II.	0.0769	0.3128	0.3111
Loa Loa (eye worm)	hypothetical protein	0.0769	0.3128	0.3111
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0769	0.3128	0.469
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0081	0.0056	1
Trichomonas vaginalis	AGC family protein kinase	0.2308	1	1
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0086	0.0078	0.0081
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0126	0.0256	0.035
Brugia malayi	Protein kinase domain containing protein	0.0769	0.3128	0.3111
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0256	0.0232
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0769	0.3128	0.469
Schistosoma mansoni	serine/threonine protein kinase	0.0769	0.3128	0.4709
Schistosoma mansoni	voltage-gated potassium channel	0.0126	0.0256	0.0385
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0752	0.3053	0.3014
Echinococcus granulosus	Protein kinase C brain isozyme	0.0769	0.3128	0.469
Echinococcus granulosus	protein kinase c iota type	0.0769	0.3128	0.469
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0769	0.3128	0.3111
Trichomonas vaginalis	AGC family protein kinase	0.2308	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0769	0.3128	0.3089
Entamoeba histolytica	protein kinase, putative	0.2308	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0434	0.1632	0.2429
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0769	0.3128	0.469
Loa Loa (eye worm)	hypothetical protein	0.0377	0.1376	0.1355
Loa Loa (eye worm)	AGC/AKT protein kinase	0.2308	1	1
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0086	0.0078	0.0081
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.1491	0.6353	1
Schistosoma mansoni	serine/threonine protein kinase	0.0769	0.3128	0.4709
Echinococcus granulosus	voltage gated potassium channel	0.0126	0.0256	0.035
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0086	0.0078	0.0117
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0086	0.0078	0.0054
Schistosoma mansoni	serine/threonine protein kinase	0.0769	0.3128	0.4709
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0434	0.1632	0.2429
Echinococcus granulosus	hyperpolarization activated cyclic	0.0086	0.0078	0.0081
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0126	0.0256	0.035
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.1475	0.6279	0.9453
Trichomonas vaginalis	AGC family protein kinase	0.0833	0.3415	0.3378
Leishmania major	serine/threonine-protein kinase a, putative	0.0081	0.0056	1
Echinococcus granulosus	protein kinase C gamma type	0.0769	0.3128	0.469
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0769	0.3128	0.469
Brugia malayi	Protein kinase domain containing protein	0.0769	0.3128	0.3111
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0086	0.0078	0.0081
Schistosoma mansoni	voltage-gated potassium channel	0.0474	0.181	0.2725
Entamoeba histolytica	PH domain containing protein kinase, putative	0.1556	0.6641	0.6622
Trichomonas vaginalis	AGC family protein kinase	0.2308	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0769	0.3128	0.4709
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0434	0.1632	0.1611
Trichomonas vaginalis	AGC family protein kinase	0.0769	0.3128	0.3089
Trichomonas vaginalis	AGC family protein kinase	0.2308	1	1
Brugia malayi	Hr1 repeat family protein	0.0769	0.3128	0.3111
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.2244	0.9712	0.9712
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0126	0.0256	0.0232
Echinococcus granulosus	NDR protein kinase	0.0769	0.3128	0.469
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0769	0.3128	0.3111
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0405	0.1504	0.1456
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0769	0.3128	0.3111
Schistosoma mansoni	serine/threonine-protein kinase	0.1556	0.6641	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.1491	0.6353	0.9565
Giardia lamblia	Kinase, AGC PKA	0.1491	0.6353	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.0769	0.3128	0.469
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0086	0.0078	0.0022
Trichomonas vaginalis	AGC family protein kinase	0.0769	0.3128	0.3089
Toxoplasma gondii	AGC kinase	0.2244	0.9712	1
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.0024	0.0037
Entamoeba histolytica	PH domain containing protein kinase, putative	0.1556	0.6641	0.6622
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0086	0.0078	0.0117
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0769	0.3128	0.3111
Schistosoma mansoni	voltage-gated potassium channel	0.0086	0.0078	0.0117
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0769	0.3128	0.469
Trypanosoma brucei	rac serine-threonine kinase, putative	0.2308	1	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.1475	0.6279	0.9453
Echinococcus granulosus	serine:threonine protein kinase N2	0.0769	0.3128	0.469
Echinococcus multilocularis	protein kinase c epsilon type	0.0769	0.3128	0.469

Activities

Activity type	Assay description	Source	Reference
Activity (functional)	Antibacterial activity against Escherichia coli at 1 mM by almar blue dye reduction assay	ChEMBL.	18585037
Activity (functional)	Antifungal activity against Cryptococcus neoformans at 1 mM by almar blue dye reduction assay	ChEMBL.	18585037
Activity (functional)	Antifungal activity against Saccharomyces cerevisiae at 1 mM by almar blue dye reduction assay	ChEMBL.	18585037
Activity (functional)	Antifungal activity against Candida albicans at 1 mM by almar blue dye reduction assay	ChEMBL.	18585037

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: CHEMBL481105

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 986429