TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 449.466 | Formula: C21H23N9O3
H donors: 3 H acceptors: 7 LogP: 0.76 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1nc(cnc1Nc1cncnc1)C1CC1)Nc1cnn(c1C(=O)N[C@H]1COCC1)C
InChi: 1S/C21H23N9O3/c1-30-18(21(32)27-13-4-5-33-10-13)16(9-25-30)29-20(31)17-19(26-14-6-22-11-23-7-14)24-8-15(28-17)12-2-3-12/h6-9,11-13H,2-5,10H2,1H3,(H,24,26)(H,27,32)(H,29,31)/t13-/m1/s1
InChiKey: SUPYFVMUZAUCPL-CYBMUJFWSA-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	phosphodiesterase 10A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_135363	All targets in OG5_135363
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	Get druggable targets OG5_135363	All targets in OG5_135363
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	Get druggable targets OG5_135363	All targets in OG5_135363
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_135363	All targets in OG5_135363
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	Get druggable targets OG5_135363	All targets in OG5_135363

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	cAMP-specific phosphodiesterase	phosphodiesterase 10A	789 aa	666 aa	30.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1896	0.2756
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Leishmania major	DNA polymerase kappa, putative	0.0015	0.0121	0.2133
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0033	0.0566	1
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0033	0.0566	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0486	0.8597
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0085	0.1896	0.2666
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0486	0.8597
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0486	0.8597
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1896	0.2756
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0566	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0486	0.8597
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0029	0.0486	0.8597
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0033	0.0566	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Schistosoma mansoni	tyrosinase precursor	0.0402	1	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.001	0	0.5
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0033	0.0566	0.0566
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0029	0.0486	0.8597
Loa Loa (eye worm)	hypothetical protein	0.0256	0.6282	0.9129
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.0023	0.0335	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0566	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0033	0.0566	1
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0033	0.0566	0.0796
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0566	1
Onchocerca volvulus		0.0085	0.1896	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0486	0.8597
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0304	0.537
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Toxoplasma gondii	hypothetical protein	0.0023	0.0335	0.5
Loa Loa (eye worm)	ShTK domain-containing protein	0.0085	0.1896	0.2756
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0486	0.8597
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0486	0.8597
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Brugia malayi	ShTK domain containing protein	0.0085	0.1896	0.2666
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0023	0.0335	1
Toxoplasma gondii	hypothetical protein	0.0023	0.0335	0.5
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0029	0.0486	0.6568
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0015	0.0121	0.2133
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0029	0.0486	0.8597
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0033	0.0566	1
Mycobacterium ulcerans	DNA polymerase IV	0.0029	0.0486	1
Brugia malayi	polk-prov protein	0.0022	0.0304	0.0427
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0566	1
Mycobacterium ulcerans	DNA polymerase IV	0.0029	0.0486	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0566	0.0822
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0033	0.0566	1
Giardia lamblia	DINP protein human, muc B family	0.0015	0.0121	0.5
Trypanosoma brucei	unspecified product	0.0025	0.0366	0.6464
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0033	0.0566	1
Loa Loa (eye worm)	hypothetical protein	0.028	0.6881	1
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Toxoplasma gondii	GAF domain-containing protein	0.0023	0.0335	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0012	0.0039	0.0681
Trypanosoma brucei	DNA polymerase IV, putative	0.0029	0.0486	0.8597
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Plasmodium vivax	hypothetical protein, conserved	0.0023	0.0335	0.5
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0289	0.7112	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0025	0.0366	0.6464
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0486	0.8597
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0033	0.0566	0.0566
Echinococcus multilocularis	dna polymerase kappa	0.0029	0.0486	0.0684
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0033	0.0566	1
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0289	0.7112	1
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0289	0.7112	1
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0033	0.0566	1
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0085	0.1896	0.2666
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0033	0.0566	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0012	0.0039	0.0681
Onchocerca volvulus		0.0085	0.1896	0.5
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0085	0.1896	0.2666
Onchocerca volvulus		0.0085	0.1896	0.5
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0015	0.0121	0.3608
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0033	0.0566	0.0796
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0566	1
Plasmodium falciparum	GAF domain-related protein, putative	0.0023	0.0335	0.5
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0085	0.1896	0.2666
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0304	0.537
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0033	0.0566	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0304	0.0442
Onchocerca volvulus		0.0085	0.1896	0.5
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0566	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0486	0.8597
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0033	0.0566	0.0796
Trypanosoma brucei	DNA polymerase kappa, putative	0.0012	0.0039	0.0681
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0029	0.0486	0.8597
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.0566	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0029	0.0486	0.6568
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1
Loa Loa (eye worm)	tyrosinase 1	0.0085	0.1896	0.2756
Toxoplasma gondii	hypothetical protein	0.0023	0.0335	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0029	0.0486	0.8597
Mycobacterium leprae	conserved hypothetical protein	0.0023	0.0335	0.5
Echinococcus granulosus	dna polymerase kappa	0.0029	0.0486	0.0684
Loa Loa (eye worm)	ShTK domain-containing protein	0.0085	0.1896	0.2756
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0121	0.2133
Brugia malayi	Common central domain of tyrosinase family protein	0.0085	0.1896	0.2666
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0033	0.0566	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.5 nM	BindingDB_Patents: Scintillation Proximity Assay. PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 µl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound.	ChEMBL.	No reference

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: CHEMBL3690009

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 1977825