TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 302.371 | Formula: C16H22N4O2
H donors: 1 H acceptors: 3 LogP: 2.67 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCn1c2[nH]c(nc2c(=O)n(c1=O)CC)C(C1CC1)C1CC1
InChi: 1S/C16H22N4O2/c1-3-19-14-12(15(21)20(4-2)16(19)22)17-13(18-14)11(9-5-6-9)10-7-8-10/h9-11H,3-8H2,1-2H3,(H,17,18)
InChiKey: ZJXAVIPUKBSBDL-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
Cavia porcellus	Adenosine A1 receptor	Starlite/ChEMBL	References
Rattus norvegicus	Adenosine A2 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	allatostatin A receptor	Adenosine A2 receptor	410 aa	372 aa	22.8 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	326 aa	26.4 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Adenosine A2 receptor	410 aa	340 aa	27.9 %
Onchocerca volvulus		Adenosine A2 receptor	410 aa	337 aa	23.1 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Adenosine A2 receptor	410 aa	346 aa	28.3 %
Schistosoma mansoni	dro/myosuppressin receptor	Adenosine A1 receptor	326 aa	319 aa	21.3 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Adenosine A2 receptor	410 aa	342 aa	23.1 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	304 aa	21.4 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	321 aa	21.5 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A1 receptor	326 aa	327 aa	23.9 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	276 aa	23.2 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	300 aa	25.3 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	328 aa	20.4 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Adenosine A2 receptor	410 aa	342 aa	23.1 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Adenosine A2 receptor	410 aa	366 aa	25.4 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A2 receptor	410 aa	368 aa	22.6 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	305 aa	21.0 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	287 aa	23.3 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Adenosine A2 receptor	410 aa	399 aa	28.1 %
Schistosoma mansoni	opsin-like receptor	Adenosine A1 receptor	326 aa	309 aa	21.0 %
Onchocerca volvulus		Adenosine A2 receptor	410 aa	356 aa	23.9 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	313 aa	20.8 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	306 aa	20.9 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A2 receptor	410 aa	352 aa	23.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	fatty acid synthase Fas	0.0301	0.0042	0.0056
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0895	0.3948	0.528
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0387	0.061	0.0817
Mycobacterium ulcerans	polyketide synthase Pks13	0.1432	0.7476	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0633	0.2228	0.2941
Toxoplasma gondii	type I fatty acid synthase, putative	0.1017	0.4752	1
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.1432	0.7476	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0545	0.1644	0.2199
Onchocerca volvulus		0.1667	0.9025	0.9285
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.1017	0.4752	0.6357
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.1017	0.4752	0.6357
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0958	0.4361	0.581
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0688	0.2588	0.3461
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0958	0.4361	0.5834
Mycobacterium leprae	Polyketide synthase Pks13	0.1432	0.7476	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0958	0.4361	0.5834
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0958	0.4361	0.5834
Toxoplasma gondii	type I fatty acid synthase, putative	0.0682	0.2547	0.3708
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0958	0.4361	0.5834
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0895	0.3948	0.3889
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.1017	0.4752	0.6357
Loa Loa (eye worm)	hypothetical protein	0.0537	0.1592	0.0823
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.1017	0.4752	0.6357
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0929	0.4168	0.5576
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.1017	0.4752	0.6337
Mycobacterium ulcerans	polyketide synthase Pks9	0.0633	0.2228	0.2981
Loa Loa (eye worm)	fatty acid synthase	0.0945	0.4277	0.4318
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0633	0.2228	0.2981
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0329	0.0229	0.0306
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0958	0.4361	0.5834
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0958	0.4361	0.5834
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0958	0.4361	0.5834
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0783	0.3214	0.4299
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0929	0.4168	0.5576
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0771	0.3131	0.4188
Mycobacterium ulcerans	polyketide synthase	0.1017	0.4752	0.6357
Brugia malayi	AMP-binding enzyme family protein	0.0895	0.3948	0.3948
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.1432	0.7476	1
Mycobacterium ulcerans	thioesterase TesA	0.0798	0.3311	0.443
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0958	0.4361	0.581
Loa Loa (eye worm)	hypothetical protein	0.1609	0.8643	1
Mycobacterium leprae	Probable polyketide synthase Pks1	0.1017	0.4752	0.6337
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0798	0.3311	0.4398
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0301	0.0042	0.0056
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0958	0.4361	0.4361
Onchocerca volvulus	Fatty acid synthase homolog	0.1727	0.9416	1
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0798	0.3311	0.443
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.1017	0.4752	0.6357
Mycobacterium ulcerans	thioesterase	0.0798	0.3311	0.443
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.1017	0.4752	0.6337
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0771	0.3131	0.4155
Mycobacterium ulcerans	polyketide synthase	0.0958	0.4361	0.5834
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0771	0.3131	0.4188
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0621	0.2149	0.2574

Activities

Activity type	Activity value	Assay description	Source	Reference
Cr (functional)	= 1.74 mg dl-1	Serum cretinine concentration measured after intraperitoneal administration of 10 mg/kg of compound to rats(vehicle 3.93+/-0.45)	ChEMBL.	1501234
Cr (functional)	= 3.24 mg dl-1	Serum cretinine concentration measured after intraperitoneal administration of 1 mg/kg of compound to rats(vehicle 3.62+/-0.52)	ChEMBL.	1501234
Inhibition (functional)	= 6 %	Percent inhibition of Urea nitrogen by the compound given as ratio of UN value in treated to vehicle treated ones after intraperitoneal administration of 1 mg/kg of compound to rats(vehicle 105.2+/-14.9)	ChEMBL.	1501234
Inhibition (functional)	= 10 %	Percent inhibition of serum creatinine by the compound given as ratio of Cr value in treated to vehicle treated ones after intraperitoneal administration of 1 mg/kg of compound to rats(vehicle 3.62+/-0.52)	ChEMBL.	1501234
Inhibition (functional)	= 56 %	Percent inhibition of serum creatinine by the compound given as ratio of Cr value in treated to vehicle treated ones after intraperitoneal administration of 10 mg/kg of compound to rats(vehicle 3.93+/-0.45)	ChEMBL.	1501234
Inhibition (functional)	= 61 %	Percent inhibition of Urea nitrogen by the compound given as ratio of UN value in treated to vehicle treated ones after intraperitoneal administration of 10 mg/kg of compound to rats(vehicle 129.1+/-14.5)	ChEMBL.	1501234
Ki (binding)	= 13 nM	Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]-cyclohexyladenosine as radioligand	ChEMBL.	1501234
Ki (binding)	= 13 nM	Binding affinity carried out with [3H]-cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor	ChEMBL.	1992150
Ki (binding)	= 13 nM	Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]-cyclohexyladenosine as radioligand	ChEMBL.	1501234
Ki (binding)	= 13 nM	Binding affinity carried out with [3H]-cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor	ChEMBL.	1992150
Ki (binding)	= 690 nM	Binding affinity against adenosine A2 receptor in rat striatal membranes using N-[3H]-ethyladenosin-5''-uronamide as radioligand in the presence of 50 nM cyclopentyladenosine	ChEMBL.	1501234
Ki (binding)	= 690 nM	Binding affinity carried out with [3H]-5'-(N-ethylcarbamoyl)-adenosine in the presence of 50 nM cyclopentyladenosine in rat striatal membranes against adenosine A2 receptor.	ChEMBL.	1992150
Ki (binding)	= 690 nM	Binding affinity against adenosine A2 receptor in rat striatal membranes using N-[3H]-ethyladenosin-5''-uronamide as radioligand in the presence of 50 nM cyclopentyladenosine	ChEMBL.	1501234
Ki (binding)	= 690 nM	Binding affinity carried out with [3H]-5'-(N-ethylcarbamoyl)-adenosine in the presence of 50 nM cyclopentyladenosine in rat striatal membranes against adenosine A2 receptor.	ChEMBL.	1992150
Ki ratio (binding)	= 53	Ratio of Ki at A2 receptor to that of A1 receptor	ChEMBL.	1501234
Ki ratio (binding)	= 53	Ki ratio evaluated as the Ki of A2 to that A1 receptor values.	ChEMBL.	1992150
Na (functional)	= 0.113 m equiv 6hr-1 100g-1	Effect of the compound on urinary excretion potassium and sodium after oral administration of 0.1 mg/kg to rats(potassium and sodium excretion in control rat is 0.133+/-0.022)	ChEMBL.	1501234
Na (functional)	= 0.312 m equiv 6hr-1 100g-1	Effect of the compound on urinary excretion potassium and sodium after oral administration of 1.6 mg/kg to rats(potassium and sodium excretion in control rat is 0.147+/-0.015)	ChEMBL.	1501234
Na (functional)	= 0.433 m equiv 6hr-1 100g-1	Effect of the compound on urinary excretion potassium and sodium after oral administration of 0.4 mg/kg to rats(potassium and sodium excretion in control rat is 0.191+/-0.020)	ChEMBL.	1501234
Na+/K+ (functional)	= 1.37	Ratio of sodium ion/potassium ion concentration in treated rats to that in control rats, at a peroral dose of 0.1 mg/Kg	ChEMBL.	1501234
Na+/K+ (functional)	= 1.63	Ratio of sodium ion/potassium ion concentration in treated rats to that in control rats, at a peroral dose of 0.4 mg/Kg	ChEMBL.	1501234
Na+/K+ (functional)	= 1.71	Ratio of sodium ion/potassium ion concentration in treated rats to that in control rats, at a peroral dose of 1.6 mg/Kg	ChEMBL.	1501234
T/C (functional)	= 0.72	Ratio of urinary excretion value (urinary volume) in treated rats to that in control rats, at a peroral dose of 0.1 mg/Kg	ChEMBL.	1501234
T/C (functional)	= 0.85	Ratio of urinary excretion value (Na+ concentration) in treated rats to that in control rats, at a peroral dose of 0.1 mg/Kg	ChEMBL.	1501234
T/C (functional)	= 1.71	Ratio of urinary excretion value (urinary volume) in treated rats to that in control rats, at a peroral dose of 1.6 mg/Kg	ChEMBL.	1501234
T/C (functional)	= 1.84	Ratio of urinary excretion value (urinary volume) in treated rats to that in control rats, at a peroral dose of 0.4 mg/Kg	ChEMBL.	1501234
T/C (functional)	= 2.12	Ratio of urinary excretion value (Na+ concentration) in treated rats to that in control rats, at a peroral dose of 1.6 mg/Kg	ChEMBL.	1501234
T/C (functional)	= 2.27	Ratio of urinary excretion value (Na+ concentration) in treated rats to that in control rats, at a peroral dose of 0.4 mg/Kg	ChEMBL.	1501234
UN (functional)	= 50.6 mg dl-1	Urea nitrogen concentration measured after intraperitoneal administration of 10 mg/kg of compound to rats(vehicle 129.1+/-14.5)	ChEMBL.	1501234
UN (functional)	= 98.5000000000002 mg dl-1	Urea nitrogen concentration measured after intraperitoneal administration of 1 mg/kg of compound to rats(vehicle 105.2+/-14.9)	ChEMBL.	1501234
Urine volume (functional)	= 0.83 ml 6hr-1 100g-1	Oral diuretic activity of the compound was measured after oral administration of 0.1 mg/kg to rats(control volume is 1.15+/-0.12)	ChEMBL.	1501234
Urine volume (functional)	= 1.72 ml 6hr-1 100g-1	Oral diuretic activity of the compound was measured after oral administration of 1.6 mg/kg to rats(control volume is 0.96+/-0.09)	ChEMBL.	1501234
Urine volume (functional)	= 2.11 ml 6hr-1 100g-1	Oral diuretic activity of the compound was measured after oral administration of 0.4 mg/kg to rats(control volume is 1.15+/-0.17)	ChEMBL.	1501234

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: CHEMBL320668

Bibliographic References

2 literature references were 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 171817