TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.466 | Formula: C22H25N5O3
H donors: 1 H acceptors: 4 LogP: 2.23 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CCC(=NN1CCCCc1nc2c([nH]1)N(C)C(=O)C(C2=O)C)c1ccccc1
InChi: 1S/C22H25N5O3/c1-14-20(29)19-21(26(2)22(14)30)24-17(23-19)10-6-7-13-27-18(28)12-11-16(25-27)15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,23,24)
InChiKey: JBPFCGVEZXYCEA-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

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	hypothetical protein	adenosine A1 receptor	326 aa	305 aa	21.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0182	0.0261	0.2904
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0182	0.0261	0.2904
Trypanosoma cruzi	oligopeptidase b	0.0266	0.0692	0.1719
Loa Loa (eye worm)	hypothetical protein	0.1052	0.4731	1
Echinococcus multilocularis	tumor protein p63	0.0332	0.1029	0.1029
Echinococcus granulosus	tumor protein p63	0.0332	0.1029	0.0788
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0182	0.0261	0.2904
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Onchocerca volvulus		0.0556	0.2182	0.7277
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0253	0.0626	0.0626
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0266	0.0692	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0556	0.2182	0.2182
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.045	0.1636	0.6808
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.1102	0.4992	1
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.1102	0.4992	0.4992
Schistosoma mansoni	caspase-7 (C14 family)	0.0253	0.0626	0.2266
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.1102	0.4992	0.4857
Trypanosoma cruzi	prolyl endopeptidase	0.0669	0.2764	1
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0256	0.0638	0.2656
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Toxoplasma gondii	prolyl endopeptidase	0.0669	0.2764	1
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0669	0.2764	1
Leishmania major	oligopeptidase b	0.0266	0.0692	0.1719
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0556	0.2182	0.3564
Trypanosoma brucei	prolyl endopeptidase	0.0669	0.2764	1
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0669	0.2764	1
Onchocerca volvulus	Deterin homolog	0.0556	0.2182	0.7277
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0266	0.0692	0.1719
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0669	0.2764	1
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0266	0.0692	0.1719
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0175	0.0223	0.2474
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0182	0.0261	0.2904
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0463	0.1705	0.6166
Trypanosoma brucei	oligopeptidase b	0.0266	0.0692	0.1719
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0182	0.0261	0.2904
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0266	0.0692	0.1719
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0307	0.09	1
Schistosoma mansoni	hypothetical protein	0.0556	0.2182	0.7894
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0182	0.0261	0.2904
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0266	0.0692	0.1719
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0182	0.0261	0.2904
Brugia malayi	prolyl oligopeptidase family protein	0.0669	0.2764	0.4897
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0556	0.2182	0.3564
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0182	0.0261	0.2904
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.0599	0.2403	1
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Schistosoma mansoni	inhibitor of apoptosis protein	0.0556	0.2182	0.7894
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0266	0.0692	1
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0266	0.0692	0.1719
Echinococcus multilocularis	prolyl endopeptidase	0.0669	0.2764	0.2764
Echinococcus granulosus	inhibitor of apoptosis protein	0.0556	0.2182	0.1972
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0307	0.09	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.2076	1	1
Echinococcus granulosus	caspase 2	0.0253	0.0626	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0556	0.2182	0.3791
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0556	0.2182	0.1972
Mycobacterium tuberculosis	Probable protease II PtrBb [second part] (oligopeptidase B)	0.0266	0.0692	0.2877
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0556	0.2182	0.7894
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Mycobacterium tuberculosis	Probable peptidase	0.0266	0.0692	0.2877
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0182	0.0261	0.2904
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0307	0.09	1
Loa Loa (eye worm)	hypothetical protein	0.092	0.4054	0.835
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0182	0.0261	0.0261
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0669	0.2764	1
Plasmodium falciparum	GAF domain-related protein, putative	0.0132	0.0000046122	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0307	0.09	1
Schistosoma mansoni	hypothetical protein	0.0253	0.0626	0.2266
Echinococcus multilocularis	caspase 2	0.0253	0.0626	0.0626
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0182	0.0261	0.0945
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0463	0.1705	0.247
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0556	0.2182	0.2182
Plasmodium vivax	hypothetical protein, conserved	0.0132	0.0000046122	0.5
Loa Loa (eye worm)	hypothetical protein	0.0669	0.2764	0.5209
Echinococcus granulosus	prolyl endopeptidase	0.0669	0.2764	0.257
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0175	0.0223	0.2474
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Echinococcus granulosus	apoptotic protease activating factor 1	0.0253	0.0626	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0463	0.1705	0.2627
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Loa Loa (eye worm)	hypothetical protein	0.0556	0.2182	0.3791
Trypanosoma cruzi	oligopeptidase b	0.0266	0.0692	0.1719
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0182	0.0261	0.2904
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0256	0.0638	0.9231
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0182	0.0261	0.2904

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.12 uM	Binding affinity at adenosine A1 receptor.	ChEMBL.	15139758
Ki (binding)	= 2.12 uM	Binding affinity at adenosine A1 receptor.	ChEMBL.	15139758

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 156658