TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 415.466 | Formula: C19H21N5O4S
H donors: 4 H acceptors: 6 LogP: 1.07 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CSc2c(C1)cccc2
InChi: 1S/C19H21N5O4S/c25-6-12-15(26)16(27)19(28-12)24-9-22-14-17(20-8-21-18(14)24)23-11-5-10-3-1-2-4-13(10)29-7-11/h1-4,8-9,11-12,15-16,19,25-27H,5-7H2,(H,20,21,23)/t11?,12-,15-,16-,19-/m1/s1
InChiKey: OJEJDINFDFFWFP-GDERYSGFSA-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

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Adenosine A2 receptor	Starlite/ChEMBL	References
Rattus norvegicus	Adenosine A1 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	22.7 %
Echinococcus granulosus	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	317 aa	24.6 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Adenosine A2 receptor	410 aa	340 aa	27.9 %
Onchocerca volvulus		Adenosine A2 receptor	410 aa	356 aa	23.9 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Adenosine A2 receptor	410 aa	346 aa	28.3 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	306 aa	21.2 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	304 aa	21.1 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Adenosine A2 receptor	410 aa	399 aa	28.1 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	316 aa	19.9 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	286 aa	22.7 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A1 receptor	326 aa	327 aa	24.8 %
Schistosoma mansoni	dro/myosuppressin receptor	Adenosine A1 receptor	326 aa	326 aa	22.1 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	23.1 %
Loa Loa (eye worm)	hypothetical protein	Adenosine A1 receptor	326 aa	300 aa	24.3 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	274 aa	22.6 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	315 aa	21.6 %
Onchocerca volvulus		Adenosine A2 receptor	410 aa	337 aa	23.1 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	286 aa	26.9 %
Echinococcus multilocularis	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	311 aa	21.2 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Adenosine A2 receptor	410 aa	366 aa	25.4 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	305 aa	21.0 %
Schistosoma japonicum	Alpha-1A adrenergic receptor, putative	Adenosine A1 receptor	326 aa	295 aa	28.1 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	323 aa	20.7 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0077	0.3977	0.5244
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0036	0.1617	0.112
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0077	0.3977	0.4252
Trypanosoma brucei	GMP reductase	0.0077	0.3977	1
Brugia malayi	MTAP	0.0026	0.0977	0.0977
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.1097	0.021
Schistosoma mansoni	uridine phosphorylase	0.0026	0.0977	0.1044
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0032	0.135	0.135
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.004	0.1843	0.1513
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0123	0.6699	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Loa Loa (eye worm)	translation initiation factor 4E	0.0068	0.347	0.347
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0028	0.1097	0.0401
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0068	0.347	0.8309
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.0072	0.3711	1
Toxoplasma gondii	phosphorylase family protein	0.0026	0.0977	0.2455
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0026	0.0977	0.1044
Leishmania major	eukaryotic translation initiation factor-like protein	0.0068	0.347	0.8309
Entamoeba histolytica	hypothetical protein	0.0036	0.1578	0.2413
Brugia malayi	translation initiation factor 4E	0.0068	0.347	0.347
Echinococcus granulosus	uridine phosphorylase 1	0.0026	0.0977	0.1044
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0068	0.347	0.4358
Leishmania major	guanosine monophosphate reductase	0.0077	0.3977	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0123	0.6699	1
Brugia malayi	uridine phosphorylase family protein	0.0026	0.0977	0.0977
Entamoeba histolytica	hypothetical protein	0.0036	0.1578	0.2413
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0026	0.0977	0.1044
Trypanosoma cruzi	GMP reductase	0.0077	0.3977	1
Schistosoma mansoni	hypothetical protein	0.0036	0.1578	0.1687
Schistosoma mansoni	hypothetical protein	0.0169	0.9355	1
Schistosoma mansoni	eukaryotic translation initiation factor 4e	0.0068	0.347	0.3709
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.0123	0.6699	1
Brugia malayi	purine nucleoside phosphorylase I, inosine and guanosine-specific family protein	0.0123	0.6699	0.6699
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.1578	0.1687
Echinococcus granulosus	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0077	0.3977	0.5244
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.0072	0.3711	1
Trypanosoma cruzi	GMP reductase	0.0077	0.3977	1
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0028	0.1097	0.1173
Entamoeba histolytica	hypothetical protein	0.0036	0.1578	0.2413
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0028	0.1097	0.0401
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.1578	0.1687
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0123	0.6699	0.6699
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0026	0.0977	0.5
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0077	0.3977	0.4252
Echinococcus multilocularis	geminin	0.0169	0.9355	1
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0068	0.347	0.4358
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0098	0.5204	0.5563
Echinococcus granulosus	geminin	0.0169	0.9355	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0028	0.1097	0.0401
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0077	0.3977	1
Entamoeba histolytica	hypothetical protein, conserved	0.0028	0.1097	0.0483
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0028	0.1097	0.0401
Toxoplasma gondii	phosphorylase family protein	0.0026	0.0977	0.2455
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.004	0.1843	0.1513
Treponema pallidum	pfs protein (pfs)	0.0026	0.0977	0.5
Leishmania major	eukaryotic translation initiation factor-like	0.0068	0.347	0.8309
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.018	1	1
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0123	0.6699	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.5204	0.5204
Echinococcus granulosus	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0072	0.3711	0.4778
Loa Loa (eye worm)	GMP reductase	0.0032	0.135	0.135
Leishmania major	eukaryotic translation initiation factor eIF-4E, putative	0.0068	0.347	0.8309
Treponema pallidum	uridine phosphorylase (udp)	0.0026	0.0977	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0026	0.0977	0.1044
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0077	0.3977	0.3977
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0077	0.3977	0.3977
Schistosoma mansoni	uridine phosphorylase	0.0026	0.0977	0.1044
Echinococcus multilocularis	eukaryotic translation initiation factor 4E	0.0068	0.347	0.3709
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0032	0.135	0.135
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-1	0.0068	0.347	0.8309
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0026	0.0977	0.2455
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0077	0.3977	0.5
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.0098	0.5204	0.5563
Echinococcus granulosus	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Entamoeba histolytica	hypothetical protein	0.0036	0.1578	0.2413
Echinococcus granulosus	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Brugia malayi	hypothetical protein	0.0036	0.1578	0.1578
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0068	0.347	1
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.1578	0.1687
Loa Loa (eye worm)	uridine phosphorylase	0.0026	0.0977	0.0977
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0068	0.347	0.4358
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0068	0.347	0.8309
Echinococcus granulosus	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Schistosoma mansoni	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Schistosoma mansoni	hypothetical protein	0.0028	0.1097	0.1173
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0077	0.3977	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0028	0.1097	0.0401
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0077	0.3977	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0026	0.0977	0.1044
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0028	0.1097	0.0401
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0028	0.1097	0.0401
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0068	0.347	0.4358
Chlamydia trachomatis	AMP nucleosidase	0.0026	0.0977	0.5
Brugia malayi	GMP reductase	0.0032	0.135	0.135
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0077	0.3977	0.5244
Onchocerca volvulus	Putative GMP reductase	0.0032	0.135	0.135
Schistosoma mansoni	hypothetical protein	0.0169	0.9355	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Echinococcus granulosus	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Echinococcus granulosus	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Mycobacterium leprae	PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD)	0.0036	0.1617	0.112
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0026	0.0977	0.0977
Giardia lamblia	Rrm3p helicase	0.0028	0.1097	0.021
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0098	0.5204	0.5563
Schistosoma mansoni	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0077	0.3977	1
Loa Loa (eye worm)	hypothetical protein	0.018	1	1
Toxoplasma gondii	IMP dehydrogenas	0.0077	0.3977	1
Toxoplasma gondii	eukaryotic initiation factor-4E, putative	0.0068	0.347	0.8724
Echinococcus granulosus	eukaryotic translation initiation factor 4E	0.0068	0.347	0.3709
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0123	0.6699	1
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0028	0.1097	0.0483
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0077	0.3977	1
Echinococcus multilocularis	uridine phosphorylase 1	0.0026	0.0977	0.1044
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0077	0.3977	0.4252
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0068	0.347	1
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0028	0.1097	0.1173
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0123	0.6699	0.7161
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0026	0.0977	0.1044

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3.6 nM	Binding affinity towards adenosine A1 receptor	ChEMBL.	2002448
Ki (binding)	= 229 nM	Binding affinity of the compound towards adenosine A2 receptor	ChEMBL.	2002448

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: CHEMBL2235597

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 1800410