TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 414.243 | Formula: C16H17Cl2N5O4
H donors: 4 H acceptors: 3 LogP: 1.21 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2C1N=C(NC2=O)Nc1cc(Cl)cc(c1)Cl
InChi: 1S/C16H17Cl2N5O4/c17-7-1-8(18)3-9(2-7)20-16-21-14-13(15(26)22-16)19-6-23(14)12-4-10(25)11(5-24)27-12/h1-3,6,10-14,24-25H,4-5H2,(H2,20,21,22,26)/t10-,11+,12+,13?,14?/m0/s1
InChiKey: RYVIMOLSECMYOE-KVDSNEOGSA-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
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0265	0.3359	0.3359
Entamoeba histolytica	protein kinase, putative	0.0773	1	1
Onchocerca volvulus		0.0015	0.0088	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0088	0.0133
Echinococcus multilocularis	protein kinase c iota type	0.0265	0.3359	0.508
Echinococcus multilocularis	rac serine:threonine kinase	0.0514	0.6612	1
Schistosoma mansoni	serine/threonine protein kinase	0.0265	0.3359	0.508
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0015	0.0088	0.0133
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0514	0.6612	1
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0265	0.3359	0.508
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0015	0.0088	0.0088
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0514	0.6612	1
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0015	0.0088	0.0088
Echinococcus granulosus	Protein kinase C brain isozyme	0.0265	0.3359	0.508
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0015	0.0088	0.0088
Loa Loa (eye worm)	LGC-31 protein	0.0015	0.0088	0.0088
Trichomonas vaginalis	AGC family protein kinase	0.0265	0.3359	0.0111
Schistosoma mansoni	serine/threonine kinase	0.0265	0.3359	0.508
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0514	0.6612	0.6612
Brugia malayi	Cation transporter family protein	0.0015	0.0088	0.0088
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0514	0.6612	0.5
Brugia malayi	Cation transporter family protein	0.0015	0.0088	0.0088
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0508	0.6538	0.9887
Loa Loa (eye worm)	ACC-1 protein	0.0015	0.0088	0.0088
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0088	0.0133
Schistosoma mansoni	nAChR subunit	0.0015	0.0088	0.0133
Brugia malayi	excitatory GABA receptor EXP-1A	0.0015	0.0088	0.0088
Schistosoma mansoni	nAChR subunit	0.0015	0.0088	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0015	0.0088	0.0133
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0265	0.3359	0.508
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0015	0.0088	0.0088
Loa Loa (eye worm)	CYP4Cod1	0.0013	0.0064	0.0064
Echinococcus granulosus	Glutaredoxin protein 5	0.0508	0.6538	0.9887
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0015	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Echinococcus granulosus	NDR protein kinase	0.0265	0.3359	0.508
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0015	0.0088	0.0133
Entamoeba histolytica	protein kinase, putative	0.0773	1	1
Schistosoma mansoni	nAChR subunit	0.0015	0.0088	0.0133
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0088	0.0088
Schistosoma mansoni	nAChR subunit	0.0015	0.0088	0.0133
Onchocerca volvulus		0.0015	0.0088	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0265	0.3359	0.3359
Echinococcus granulosus	glycine receptor subunit beta	0.0015	0.0088	0.0133
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0773	1	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0088	0.0088
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0514	0.6612	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0088	0.0133
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0015	0.0088	0.0088
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0265	0.3359	0.508
Echinococcus granulosus	protein kinase c epsilon type	0.0265	0.3359	0.508
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0015	0.0088	0.0133
Schistosoma mansoni	atypical protein kinase C	0.0265	0.3359	0.508
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0265	0.3359	0.508
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0015	0.0088	0.0088
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0265	0.3359	0.508
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0015	0.0088	0.0133
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0265	0.3359	0.3359
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Echinococcus multilocularis	serine threonine protein kinase	0.0265	0.3359	0.508
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0015	0.0088	0.0088
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0514	0.6612	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0013	0.0064	0.0064
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0015	0.0088	0.0133
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0265	0.3359	0.508
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0265	0.3359	0.508
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0088	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Echinococcus multilocularis	nervana 2	0.0508	0.6538	0.9887
Trichomonas vaginalis	AGC family protein kinase	0.0773	1	1
Echinococcus granulosus	nAChR subunit	0.0015	0.0088	0.0133
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0015	0.0088	0.0088
Echinococcus granulosus	protein kinase C gamma type	0.0265	0.3359	0.508
Echinococcus granulosus	serine:threonine protein kinase N2	0.0265	0.3359	0.508
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0265	0.3359	0.508
Entamoeba histolytica	protein kinase, putative	0.0773	1	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0013	0.0064	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0088	0.0133
Echinococcus granulosus	glycine receptor subunit beta	0.0015	0.0088	0.0133
Trichomonas vaginalis	AGC family protein kinase	0.0773	1	1
Brugia malayi	Protein kinase domain containing protein	0.0265	0.3359	0.3359
Schistosoma mansoni	serine/threonine protein kinase	0.0265	0.3359	0.508
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0088	0.0133
Brugia malayi	Protein kinase domain containing protein	0.0265	0.3359	0.3359
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0508	0.6538	0.9887
Echinococcus granulosus	serine/threonine protein kinase	0.0514	0.6612	1
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0015	0.0088	0.0133
Echinococcus multilocularis	Glutaredoxin protein 5	0.0508	0.6538	0.9887
Schistosoma mansoni	serine/threonine protein kinase	0.0265	0.3359	0.508
Brugia malayi	Cytochrome P450 family protein	0.0013	0.0064	0.0064
Schistosoma mansoni	serine/threonine-protein kinase	0.0514	0.6612	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0015	0.0088	0.0133
Brugia malayi	Cation transporter family protein	0.0015	0.0088	0.0088
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0265	0.3359	0.508
Trichomonas vaginalis	AGC family protein kinase	0.0773	1	1
Echinococcus multilocularis	nAChR subunit	0.0015	0.0088	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Loa Loa (eye worm)	ACC-1 protein	0.0015	0.0088	0.0088
Schistosoma mansoni	nAChR subunit	0.0015	0.0088	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0088	0.0133
Echinococcus granulosus	serine threonine protein kinase nrc	0.0514	0.6612	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0265	0.3359	0.508
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0088	0.0088
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0015	0.0088	0.0133
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0514	0.6612	1
Entamoeba histolytica	protein kinase 2, putative	0.0514	0.6612	0.6612
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0773	1	1
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0088	0.0133
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0015	0.0088	0.0133
Entamoeba histolytica	protein kinase, putative	0.0265	0.3359	0.3359
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0016	0.0016
Trichomonas vaginalis	AGC family protein kinase	0.0265	0.3359	0.0111
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0015	0.0088	0.0088
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0088	0.0088
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0088	0.0088
Trichomonas vaginalis	AGC family protein kinase	0.0773	1	1
Toxoplasma gondii	AGC kinase	0.0773	1	0.5
Echinococcus granulosus	nervana 2	0.0508	0.6538	0.9887
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0015	0.0088	0.0133
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0514	0.6612	0.6612
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0088	0.0088
Echinococcus multilocularis	protein kinase c epsilon type	0.0265	0.3359	0.508
Schistosoma mansoni	nAChR subunit	0.0015	0.0088	0.0133
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0088	0.0088
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0088	0.0088
Brugia malayi	Protein kinase domain containing protein	0.0773	1	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0015	0.0088	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0015	0.0088	0.0133
Trichomonas vaginalis	AGC family protein kinase	0.0773	1	1
Loa Loa (eye worm)	hypothetical protein	0.0265	0.3359	0.3359
Schistosoma mansoni	nAChR subunit	0.0015	0.0088	0.0133
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0015	0.0088	0.0133
Echinococcus multilocularis	nervana 2	0.0508	0.6538	0.9887
Trichomonas vaginalis	AGC family protein kinase	0.0265	0.3359	0.0111
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0015	0.0088	0.0133
Schistosoma mansoni	serine/threonine protein kinase	0.0265	0.3359	0.508
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0015	0.0088	0.0133
Leishmania major	cytochrome p450-like protein	0.0013	0.0064	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0088	0.0133
Trypanosoma cruzi	Protein kinase B	0.0514	0.6612	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0013	0.0064	0.0064
Onchocerca volvulus		0.0015	0.0088	1
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0015	0.0088	0.0088
Trichomonas vaginalis	AGC family protein kinase	0.0773	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Onchocerca volvulus	Putative nachr subunit	0.0015	0.0088	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0265	0.3359	0.3359
Onchocerca volvulus		0.0015	0.0088	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0773	1	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0265	0.3359	0.3359
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0088	0.0133
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0265	0.3359	0.3359
Echinococcus granulosus	protein kinase c iota type	0.0265	0.3359	0.508
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0088
Echinococcus granulosus	nervana 2	0.0508	0.6538	0.9887
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0088	0.0088
Schistosoma mansoni	serine/threonine protein kinase	0.0265	0.3359	0.508
Onchocerca volvulus		0.0015	0.0088	1
Schistosoma mansoni	serine/threonine protein kinase	0.0265	0.3359	0.508
Schistosoma mansoni	serine/threonine-protein kinase	0.0514	0.6612	1
Trichomonas vaginalis	AGC family protein kinase	0.0773	1	1
Brugia malayi	Hr1 repeat family protein	0.0265	0.3359	0.3359
Trichomonas vaginalis	AGC family protein kinase	0.0265	0.3359	0.0111
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0015	0.0088	0.0088
Brugia malayi	Cytochrome P450 family protein	0.0013	0.0064	0.0064
Giardia lamblia	Kinase, AGC PKA	0.0514	0.6612	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0088	0.0133
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0015	0.0088	0.0133
Brugia malayi	protein kinase C II.	0.0265	0.3359	0.3359
Onchocerca volvulus		0.0015	0.0088	1
Schistosoma mansoni	serine/threonine protein kinase	0.0265	0.3359	0.508
Echinococcus multilocularis	glycine receptor subunit beta	0.0015	0.0088	0.0133

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 32 uM	Inhibition of [3H]-thymidine incorporation into the DNA of uninfected HeLa cells	ChEMBL.	7752206
IC50 (functional)	= 190 uM	Inhibition of HSV-1 DNA synthesis in virus-infected HeLa cells	ChEMBL.	7752206

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: CHEMBL3144426

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 1851446