TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 490.554 | Formula: C26H30N6O4
H donors: 5 H acceptors: 6 LogP: 2.59 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)n1cnc2c1nc(NCCc1ccc(cc1)CCc1ccccc1)nc2N
InChi: 1S/C26H30N6O4/c27-23-20-24(32(15-29-20)25-22(35)21(34)19(14-33)36-25)31-26(30-23)28-13-12-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-11,15,19,21-22,25,33-35H,6-7,12-14H2,(H3,27,28,30,31)/t19-,21-,22-,25?/m1/s1
InChiKey: VXQWTVXXNDXJIX-ODZZBHCRSA-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	serine:threonine protein kinase N2	0.1186	0.086	0.1929
Brugia malayi	RhoGEF domain containing protein	0.0835	0.0482	0.1502
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0835	0.0482	0.0482
Schistosoma mansoni	protein kinase C mu	0.0835	0.0482	0.1082
Entamoeba histolytica	protein kinase, putative	0.1186	0.086	1
Brugia malayi	Protein kinase c protein 2	0.3364	0.3209	1
Loa Loa (eye worm)	hypothetical protein	0.8478	0.8722	0.8722
Schistosoma mansoni	protein kinase C	0.0913	0.0565	0.1269
Trichomonas vaginalis	AGC family protein kinase	0.1186	0.086	1
Entamoeba histolytica	diacylglycerol kinase, putative	0.0835	0.0482	0.5608
Entamoeba histolytica	protein kinase, putative	0.1186	0.086	1
Onchocerca volvulus		0.0835	0.0482	0.0553
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0835	0.0482	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0835	0.0482	0.0482
Brugia malayi	Protein kinase domain containing protein	0.0865	0.0514	0.1601
Schistosoma mansoni	hypothetical protein	0.0835	0.0482	0.1082
Brugia malayi	protein kinase C3,putative	0.0865	0.0514	0.1601
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0865	0.0514	0.1601
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.1186	0.086	0.1929
Schistosoma mansoni	serine/threonine protein kinase	0.452	0.4455	1
Echinococcus granulosus	unc 13 munc13	0.0913	0.0565	0.1269
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0388	0	0.5
Brugia malayi	Ras association domain family 1 isoform A	0.0835	0.0482	0.1502
Schistosoma mansoni	protein kinase C mu	0.0865	0.0514	0.1153
Trichomonas vaginalis	AGC family protein kinase	0.1186	0.086	1
Entamoeba histolytica	diacylglycerol kinase, putative	0.0835	0.0482	0.5608
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0913	0.0565	0.1269
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.1186	0.086	0.086
Echinococcus granulosus	raf serine:threonine protein kinase	0.0835	0.0482	0.1082
Echinococcus multilocularis	protein kinase c eta type	0.0835	0.0482	0.1082
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0835	0.0482	0.1082
Echinococcus granulosus	Diacylglycerol kinase theta	0.0835	0.0482	0.1082
Schistosoma mansoni	serine/threonine protein kinase	0.2098	0.1843	0.4138
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0835	0.0482	0.1082
Brugia malayi	Hr1 repeat family protein	0.1186	0.086	0.2679
Brugia malayi	RhoGAP domain containing protein	0.0835	0.0482	0.1502
Loa Loa (eye worm)	AGC/PKN protein kinase	0.1186	0.086	0.086
Onchocerca volvulus		0.0835	0.0482	0.0553
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0865	0.0514	0.1153
Trichomonas vaginalis	AGC family protein kinase	0.1186	0.086	1
Giardia lamblia	Kinase, CMGC GSK	0.0388	0	0.5
Echinococcus granulosus	myotubularin protein 13	0.0835	0.0482	0.1082
Onchocerca volvulus		0.0913	0.0565	0.0648
Trichomonas vaginalis	AGC family protein kinase	0.1186	0.086	1
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0388	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.452	0.4455	1
Entamoeba histolytica	protein kinase, putative	0.1186	0.086	1
Loa Loa (eye worm)	hypothetical protein	0.0835	0.0482	0.0482
Trichomonas vaginalis	AGC family protein kinase	0.1186	0.086	1
Trichomonas vaginalis	AGC family protein kinase	0.1186	0.086	1
Schistosoma mansoni	diacylglycerol kinase theta	0.0835	0.0482	0.1082
Entamoeba histolytica	protein kinase, putative	0.1186	0.086	1
Echinococcus granulosus	N chimaerin	0.0835	0.0482	0.1082
Loa Loa (eye worm)	AGC/AKT protein kinase	0.1186	0.086	0.086
Schistosoma mansoni	unc-13 (munc13)	0.0913	0.0565	0.1269
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0835	0.0482	0.1082
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0865	0.0514	0.0514
Brugia malayi	Pleckstrin Homology Domain	0.0835	0.0482	0.1502
Brugia malayi	Protein kinase domain containing protein	0.1186	0.086	0.2679
Loa Loa (eye worm)	hypothetical protein	0.0835	0.0482	0.0482
Echinococcus multilocularis	myotubularin protein 13	0.0835	0.0482	0.1082
Brugia malayi	Protein kinase domain containing protein	0.1186	0.086	0.2679
Schistosoma mansoni	rac gtpase activating protein	0.0835	0.0482	0.1082
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0913	0.0565	0.1269
Schistosoma mansoni	serine/threonine protein kinase	0.1186	0.086	0.1929
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.2529	0.2308	0.2308
Loa Loa (eye worm)	hypothetical protein	0.0913	0.0565	0.0565
Loa Loa (eye worm)	raf kinase	0.0835	0.0482	0.0482
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.1186	0.086	0.1929
Trichomonas vaginalis	AGC family protein kinase	0.1186	0.086	1
Loa Loa (eye worm)	hypothetical protein	0.2422	0.2193	0.2193
Trichomonas vaginalis	AGC family protein kinase	0.1186	0.086	1
Onchocerca volvulus		0.8478	0.8722	1
Schistosoma mansoni	serine/threonine kinase	0.1186	0.086	0.1929
Schistosoma mansoni	atypical protein kinase C	0.2021	0.176	0.3951
Schistosoma mansoni	serine/threonine protein kinase	0.1186	0.086	0.1929
Loa Loa (eye worm)	hypothetical protein	0.8478	0.8722	0.8722
Brugia malayi	Protein kinase domain containing protein	0.1186	0.086	0.2679
Giardia lamblia	Kinase, CMGC GSK	0.0388	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0835	0.0482	0.0482
Echinococcus granulosus	serine:threonine protein kinase N2	0.1186	0.086	0.1929
Schistosoma mansoni	diacylglycerol kinase theta	0.0835	0.0482	0.1082
Brugia malayi	C1-like domain containing protein	0.0865	0.0514	0.1601
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.1186	0.086	0.1929
Echinococcus multilocularis	serine:threonine protein kinase N2	0.1186	0.086	0.1929
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.1186	0.086	0.086
Trichomonas vaginalis	AGC family protein kinase	0.1186	0.086	1
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0835	0.0482	0.1082
Entamoeba histolytica	hypothetical protein	0.0835	0.0482	0.5608
Brugia malayi	RhoGAP domain containing protein	0.0835	0.0482	0.1502
Trichomonas vaginalis	AGC family protein kinase	0.1186	0.086	1
Loa Loa (eye worm)	hypothetical protein	0.0835	0.0482	0.0482
Echinococcus multilocularis	unc 13 (munc13)	0.0913	0.0565	0.1269
Echinococcus multilocularis	serine threonine protein kinase	0.3685	0.3554	0.7978
Loa Loa (eye worm)	hypothetical protein	0.0835	0.0482	0.0482
Brugia malayi	p70 ribosomal S6 kinase beta	0.1186	0.086	0.2679
Echinococcus granulosus	RNA directed DNA polymerase	0.2422	0.2193	0.4922
Schistosoma mansoni	serine/threonine protein kinase	0.0865	0.0514	0.1153
Schistosoma mansoni	serine/threonine protein kinase	0.0835	0.0482	0.1082
Schistosoma mansoni	unc-13 (munc13)	0.0913	0.0565	0.1269
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0835	0.0482	0.0482
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0865	0.0514	0.1153
Brugia malayi	protein kinase C II.	0.2098	0.1843	0.5745
Echinococcus granulosus	protein kinase c iota type	0.2021	0.176	0.3951
Echinococcus granulosus	protein kinase c eta type	0.0835	0.0482	0.1082
Loa Loa (eye worm)	hypothetical protein	0.0835	0.0482	0.0482
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.2422	0.2193	0.4922
Trichomonas vaginalis	AGC family protein kinase	0.1186	0.086	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.452	0.4455	1
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.1156	0.0828	0.963
Brugia malayi	diacylglycerol kinase	0.0835	0.0482	0.1502
Schistosoma mansoni	serine/threonine protein kinase	0.1186	0.086	0.1929
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0835	0.0482	0.1082
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.1186	0.086	0.086
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.2098	0.1843	0.1843
Echinococcus granulosus	protein kinase C gamma type	0.3685	0.3554	0.7978
Brugia malayi	diacylglycerol kinase	0.0835	0.0482	0.1502
Echinococcus granulosus	protein kinase c epsilon type	0.2098	0.1843	0.4138
Loa Loa (eye worm)	hypothetical protein	0.8478	0.8722	0.8722
Echinococcus multilocularis	protein kinase c iota type	0.2021	0.176	0.3951
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0835	0.0482	0.1082
Toxoplasma gondii	diacylglycerol kinase, putative	0.0835	0.0482	0.5608
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0835	0.0482	0.1082
Schistosoma mansoni	serine/threonine protein kinase	0.1186	0.086	0.1929
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.1186	0.086	0.1929
Schistosoma mansoni	serine/threonine protein kinase	0.0865	0.0514	0.1153
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.1186	0.086	0.1929
Echinococcus multilocularis	RNA directed DNA polymerase	0.2422	0.2193	0.4922
Schistosoma mansoni	vav2	0.0835	0.0482	0.1082
Loa Loa (eye worm)	hypothetical protein	0.3258	0.3094	0.3094
Echinococcus granulosus	NDR protein kinase	0.1186	0.086	0.1929
Trypanosoma brucei	rac serine-threonine kinase, putative	0.1186	0.086	1
Loa Loa (eye worm)	hypothetical protein	0.0835	0.0482	0.0482
Toxoplasma gondii	AGC kinase	0.1186	0.086	1
Loa Loa (eye worm)	hypothetical protein	0.0835	0.0482	0.0482
Echinococcus multilocularis	protein kinase c epsilon type	0.2098	0.1843	0.4138
Echinococcus granulosus	Rac GTPase activating protein 1	0.0835	0.0482	0.1082
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.1186	0.086	0.086
Loa Loa (eye worm)	AGC/NDR protein kinase	0.1186	0.086	0.086
Echinococcus multilocularis	N chimaerin	0.0835	0.0482	0.1082
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.452	0.4455	1
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0388	0	0.5
Brugia malayi	Variant SH3 domain containing protein	0.0835	0.0482	0.1502
Loa Loa (eye worm)	hypothetical protein	0.9313	0.9622	0.9622
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.1186	0.086	0.1929
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0865	0.0514	0.0514
Plasmodium falciparum	glycogen synthase kinase 3	0.0388	0	0.5
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0835	0.0482	0.0482
Echinococcus multilocularis	serine:threonine protein kinase 38	0.1186	0.086	0.1929

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= -19 %	Concentration required to decrease 25% of blood pressure in rat; ED25 not reached at l.0 mg/kg iv.	ChEMBL.	1875349
Delta HR (functional)	= 18 %	Change in heart rate was expressed in percent at at a dose 0.3 mg/kg iv in anesthetized rat; ED25 not reached at l.0 mg/kg iv.	ChEMBL.	1875349
dose BP/BP (functional)	0	Effect of the compound on blood pressure measured on anaesthetized rats; 0.1/-151/-3	ChEMBL.	1875349
ED25 (functional)	> 0.3 mg kg-1	25% reduction in blood pressure in the rat.	ChEMBL.	1875349
IC50 (binding)	= 174 nM	Concentration required for 50% inhibition of [3H]-NECA binding on rat brain adenosine A2 receptor	ChEMBL.	1875349
IC50 (binding)	= 3890 nM	Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor	ChEMBL.	1875349
Ratio (binding)	= 22	Ratio of IC50 values for A1 receptor binding to that of A2 receptor	ChEMBL.	1875349

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: 239385

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 141025