TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.352 | Formula: C16H17N7O
H donors: 0 H acceptors: 4 LogP: 2.14 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cn1nc2c(c1)c1nc(nn1c(n2)N1CCCCC1)c1ccco1
InChi: 1S/C16H17N7O/c1-21-10-11-13(19-21)18-16(22-7-3-2-4-8-22)23-15(11)17-14(20-23)12-6-5-9-24-12/h5-6,9-10H,2-4,7-8H2,1H3
InChiKey: GQEOLUMOWCIBAE-UHFFFAOYSA-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
Homo sapiens	adenosine A1 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2a receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A3 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2b 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
Brugia malayi	follicle stimulating hormone receptor	adenosine A2a receptor	412 aa	336 aa	22.3 %
Brugia malayi	hypothetical protein	adenosine A1 receptor	326 aa	305 aa	21.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0082	0.0821	0.2129
Trypanosoma brucei	unspecified product	0.0043	0.0351	0.4274
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0043	0.0351	0.2194
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0351	0.1243
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0141	0.1523	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0043	0.0351	0.2594
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0108	0.1132	0.4009
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0351	0.4274
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0144	0.155	0.4574
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0043	0.0359	0.2718
Loa Loa (eye worm)	TATA binding protein associated factor	0.0029	0.0186	0.066
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0053	0.0477	0.5808
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0076	0.0743	0.1869
Echinococcus multilocularis	dna polymerase kappa	0.0043	0.0351	0.0168
Schistosoma mansoni	hypothetical protein	0.0034	0.025	0.1565
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0029	0.0186	0.5191
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0053	0.0477	0.2982
Loa Loa (eye worm)	aminopeptidase N	0.0082	0.0821	0.2908
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0029	0.0186	0.2269
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0034	0.025	0.0215
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0351	0.4274
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0029	0.0186	0.5898
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0043	0.0359	0.0579
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0148	0.1599	0.144
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0043	0.0359	0.2356
Leishmania major	DNA polymerase kappa, putative	0.0043	0.0351	0.2305
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0043	0.0351	0.0552
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0082	0.0821	0.0647
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0034	0.025	0.0215
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0043	0.0351	0.0168
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0029	0.0186	0.5898
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0087	0.0877	1
Toxoplasma gondii	aminopeptidase N, putative	0.0029	0.0186	0.1223
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0034	0.025	0.0886
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0475	0.0969
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0475	0.2971
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0082	0.0821	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0475	0.2971
Echinococcus multilocularis	dna polymerase eta	0.0043	0.0351	0.0168
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0043	0.0351	0.1243
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0141	0.1523	1
Trypanosoma cruzi	aminopeptidase, putative	0.0029	0.0186	0.2269
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0351	0.4274
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0082	0.0821	0.5392
Trypanosoma brucei	unspecified product	0.0029	0.0193	0.2351
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0351	0.4274
Loa Loa (eye worm)	hypothetical protein	0.0197	0.2189	0.7752
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0141	0.1523	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0351	0.4274
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0082	0.0821	1
Trypanosoma brucei	unspecified product	0.0029	0.0193	0.2351
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0034	0.025	0.0065
Brugia malayi	Latrophilin receptor protein 2	0.0034	0.025	0.079
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0351	0.4274
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0029	0.0186	0.1165
Entamoeba histolytica	aminopeptidase, putative	0.0082	0.0821	0.9008
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0477	0.1689
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0082	0.0821	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0724	0.2564
Onchocerca volvulus		0.0082	0.0821	0.2129
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0082	0.0821	0.2129
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0475	0.0969
Echinococcus granulosus	GPCR family 2	0.0034	0.025	0.0215
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0351	0.4274
Toxoplasma gondii	aminopeptidase N protein	0.0029	0.0186	0.1223
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0034	0.025	0.079
Leishmania major	DNA polymerase eta, putative	0.0043	0.0351	0.2305
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0475	0.0294
Giardia lamblia	DINP protein human, muc B family	0.0043	0.0351	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0082	0.0821	0.2129
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0029	0.0186	0.5191
Brugia malayi	Peptidase family M1 containing protein	0.0029	0.0186	0.0588
Loa Loa (eye worm)	hypothetical protein	0.0034	0.025	0.0886
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0043	0.0351	0.0627
Schistosoma mansoni	hypothetical protein	0.0074	0.0724	0.4526
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0475	0.15
Schistosoma mansoni	hypothetical protein	0.0034	0.025	0.1565
Trypanosoma cruzi	DNA polymerase eta, putative	0.0043	0.0351	0.4274
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0082	0.0821	1
Schistosoma mansoni	hypothetical protein	0.0034	0.025	0.1565
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0053	0.0477	0.0296
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0029	0.0186	0.1223
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0351	0.4274
Trypanosoma cruzi	aminopeptidase, putative	0.0082	0.0821	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0141	0.1523	1
Giardia lamblia	Histone acetyltransferase GCN5	0.004	0.0316	0.8998
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0877	0.3105
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0186	0.066
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0351	0.4274
Echinococcus granulosus	dna polymerase kappa	0.0043	0.0351	0.0552
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0029	0.0186	0.2269
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0475	0.0294
Brugia malayi	latrophilin 2 splice variant baaae	0.0074	0.0724	0.2285
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0351	0.4274
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0043	0.0351	0.2194
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0043	0.0351	0.2305
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0082	0.0821	0.2129
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0351	0.4274
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0475	0.1683
Brugia malayi	Peptidase family M1 containing protein	0.0082	0.0821	0.2592
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0351	0.4274
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0186	0.066
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0082	0.0821	0.0647
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0475	0.2971
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0351	0.4274
Entamoeba histolytica	hypothetical protein	0.0076	0.0743	0.7625
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0082	0.0821	0.0647
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0193	0.2351
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0141	0.1523	0.1362
Trypanosoma brucei	aminopeptidase, putative	0.0029	0.0186	0.2269
Brugia malayi	Cytochrome P450 family protein	0.0076	0.0742	0.2344
Mycobacterium ulcerans	aminopeptidase N PepN	0.0082	0.0821	0.5392
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0108	0.1132	0.3574
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0029	0.0186	0.2269
Onchocerca volvulus		0.028	0.3168	1
Schistosoma mansoni	transcription factor LCR-F1	0.0076	0.0743	0.4649
Toxoplasma gondii	aldehyde dehydrogenase	0.0141	0.1523	1
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0082	0.0821	0.0647
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0141	0.1523	1
Schistosoma mansoni	hypothetical protein	0.0034	0.025	0.1565
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0082	0.0821	0.5134
Brugia malayi	hypothetical protein	0.0076	0.0743	0.2347
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0226	0.2533	0.8971
Plasmodium falciparum	histone acetyltransferase GCN5	0.004	0.0316	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0043	0.0351	0.1108
Echinococcus multilocularis	GPCR, family 2	0.0034	0.025	0.0065
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0193	0.2351
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0029	0.0186	0.066
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0076	0.0743	0.0568
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0043	0.0359	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0082	0.0821	0.0647
Entamoeba histolytica	hypothetical protein	0.0076	0.0743	0.7625
Entamoeba histolytica	hypothetical protein	0.0076	0.0743	0.7625
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0108	0.1132	0.3574
Trypanosoma brucei	Aminopeptidase M1, putative	0.0082	0.0821	1
Brugia malayi	hypothetical protein	0.0029	0.0186	0.0588
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0029	0.0186	0.1165
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0043	0.0359	0.2718
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0186	0.066
Echinococcus granulosus	dna polymerase eta	0.0043	0.0351	0.0552
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0351	0.4274
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0029	0.0186	0.2269
Trichomonas vaginalis	DNA polymerase eta, putative	0.0043	0.0351	0.2594
Schistosoma mansoni	aldehyde dehydrogenase	0.0141	0.1523	0.9522
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0082	0.0821	0.5392
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0477	0.1689
Schistosoma mansoni	DNA polymerase eta	0.0043	0.0351	0.2194
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0148	0.1599	1
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0087	0.0877	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0034	0.025	0.0065
Toxoplasma gondii	aminopeptidase n, putative	0.0029	0.0186	0.1223
Schistosoma mansoni	aldehyde dehydrogenase	0.0141	0.1523	0.9522
Trypanosoma brucei	DNA polymerase eta, putative	0.0043	0.0351	0.4274
Brugia malayi	hypothetical protein	0.0082	0.0821	0.2592
Loa Loa (eye worm)	hypothetical protein	0.0251	0.2823	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0082	0.0821	0.0647
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.0351	0.2305
Entamoeba histolytica	hypothetical protein	0.0076	0.0743	0.7625
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0029	0.0186	0.1223
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0082	0.0821	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0351	0.4274
Schistosoma mansoni	hypothetical protein	0.0076	0.0743	0.4649
Brugia malayi	TATA binding protein associated factor	0.0029	0.0186	0.0588
Trypanosoma brucei	Aminopeptidase M1, putative	0.0082	0.0821	1
Echinococcus multilocularis	aminopeptidase N	0.028	0.3168	0.3038
Loa Loa (eye worm)	hypothetical protein	0.0108	0.1132	0.4009
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0082	0.0821	0.5134
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0351	0.4274
Loa Loa (eye worm)	cytochrome P450 family protein	0.0076	0.0742	0.2629
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0193	0.2351
Brugia malayi	Peptidase family M1 containing protein	0.028	0.3168	1
Loa Loa (eye worm)	acetyltransferase	0.0148	0.1599	0.5664
Echinococcus granulosus	aminopeptidase N	0.028	0.3168	1
Mycobacterium ulcerans	aminopeptidase N PepN	0.0029	0.0186	0.1223
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0043	0.0359	0.2356
Brugia malayi	acetyltransferase, GNAT family protein	0.0148	0.1599	0.5049
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.0351	0.2305
Brugia malayi	ImpB/MucB/SamB family protein	0.0043	0.0351	0.1108
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0351	0.4274
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0029	0.0186	0.1165
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0141	0.1523	0.4483

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 38.1 nM	Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cell membrane	ChEMBL.	23098605
Ki (binding)	= 352 nM	Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane	ChEMBL.	23098605
Ki (binding)	= 2150 nM	Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane	ChEMBL.	23098605
Ki (functional)	> 10000 nM	Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity	ChEMBL.	23098605

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: CHEMBL2180907

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 1722478