TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 416.476 | Formula: C23H24N6O2
H donors: 3 H acceptors: 4 LogP: 3.33 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OCC1CCN(CC1)c1nnccc1Oc1ccc(cc1)Nc1nc2c([nH]1)cccc2
InChi: 1S/C23H24N6O2/c30-15-16-10-13-29(14-11-16)22-21(9-12-24-28-22)31-18-7-5-17(6-8-18)25-23-26-19-3-1-2-4-20(19)27-23/h1-9,12,16,30H,10-11,13-15H2,(H2,25,26,27)
InChiKey: RLJLWNLTEFLAEE-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	phosphodiesterase 10A	Starlite/ChEMBL	References
Homo sapiens	phosphodiesterase 4D, cAMP-specific	Starlite/ChEMBL	References
Homo sapiens	phosphodiesterase 2A, cGMP-stimulated	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	Get druggable targets OG5_135363	All targets in OG5_135363
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_135363	All targets in OG5_135363
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	cGMP-dependent 3',5'-cyclic phosphodiesterase, putative	Get druggable targets OG5_135549	All targets in OG5_135549
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	Get druggable targets OG5_135363	All targets in OG5_135363
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128242	All targets in OG5_128242
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	ko:K01120 3',5'-cyclic-nucleotide phosphodiesterase [EC3.1.4.17], putative	Get druggable targets OG5_135549	All targets in OG5_135549
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	Get druggable targets OG5_135549	All targets in OG5_135549
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	Get druggable targets OG5_135549	All targets in OG5_135549
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	IPR002073,3'5'-cyclic nucleotide phosphodiesterase,domain-containing	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_128242	All targets in OG5_128242
Cryptosporidium parvum	membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing protein	Get druggable targets OG5_128242	All targets in OG5_128242
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase, isoform F, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Loa Loa (eye worm)	hypothetical protein	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
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Neospora caninum	cAMP-specific phosphodiesterase, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	cGMP-dependent 3',5'-cyclic phosphodiesterase, putative	Get druggable targets OG5_135549	All targets in OG5_135549
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_135549	All targets in OG5_135549
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242

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 %
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	phosphodiesterase 2A, cGMP-stimulated	934 aa	748 aa	27.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.2474	1	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0521	0.1563	0.2153
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.197	0.7822	0.7822
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.2474	1	1
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0175	0.0065	0.0065
Trichomonas vaginalis	PIKK family atypical protein kinase	0.083	0.2895	0.2895
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0468	0.1332	0.1332
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0327	0.0723	0.0723
Loa Loa (eye worm)	hypothetical protein	0.0468	0.1332	0.1332
Mycobacterium leprae	conserved hypothetical protein	0.016	0	0.5
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.2474	1	1
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0327	0.0723	0.0723
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1606	0.625	0.625
Loa Loa (eye worm)	hypothetical protein	0.0297	0.0596	0.0596
Loa Loa (eye worm)	hypothetical protein	0.0504	0.1489	0.1489
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.083	0.2895	0.2895
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.016	0	0.5
Entamoeba histolytica	hypothetical protein	0.0468	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.184	0.7261	0.7261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.083	0.2895	0.2895
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.2474	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1334	0.5074	0.5074
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1464	0.5634	0.5634
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1478	0.5698	0.5698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.184	0.7261	0.7261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0664	0.2178	0.2178
Trichomonas vaginalis	PIKK family atypical protein kinase	0.184	0.7261	0.7261
Echinococcus multilocularis	serine protein kinase ATM	0.0468	0.1332	0.1332
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0362	0.0873	0.0873
Trypanosoma cruzi	target of rapamycin kinase 3	0.197	0.7822	0.7822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.083	0.2895	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0468	0.1332	0.1332
Brugia malayi	FAT domain containing protein	0.0362	0.0873	0.0873
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1336	0.5082	0.5082
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1968	0.7813	0.7813
Trichomonas vaginalis	PIKK family atypical protein kinase	0.166	0.6481	0.6481
Trichomonas vaginalis	PIKK family atypical protein kinase	0.184	0.7261	0.7261
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0468	0.1332	0.1332
Toxoplasma gondii	target of rapamycin (TOR), putative	0.184	0.7261	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0468	0.1332	0.1332
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.2474	1	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0308	0.0642	0.0642
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1336	0.5082	0.5082
Trichomonas vaginalis	PIKK family atypical protein kinase	0.184	0.7261	0.7261
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.016	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1968	0.7813	0.7813
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.117	0.4366	0.4366
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.2474	1	1
Plasmodium vivax	hypothetical protein, conserved	0.016	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2474	1	1
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.016	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0362	0.0873	0.0873
Trichomonas vaginalis	PIKK family atypical protein kinase	0.083	0.2895	0.2895
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.2474	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.2474	1	1
Loa Loa (eye worm)	hypothetical protein	0.0521	0.1563	0.1563
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0468	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2113	0.8437	0.8437
Onchocerca volvulus		0.016	0	0.5
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0327	0.0723	0.0723
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0362	0.0873	0.0873
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1334	0.5074	0.5074
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1478	0.5698	0.5698
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.2474	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1968	0.7813	0.7813
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.197	0.7822	0.7822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1336	0.5082	0.5082
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.016	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0308	0.0642	0.0642
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1464	0.5634	0.5634
Trichomonas vaginalis	PIKK family atypical protein kinase	0.083	0.2895	0.2895
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.083	0.2895	0.2895
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0468	0.1332	0.1332
Loa Loa (eye worm)	hypothetical protein	0.0308	0.0642	0.0642
Plasmodium vivax	hypothetical protein	0.016	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1334	0.5074	0.5074
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0468	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.184	0.7261	0.7261
Entamoeba histolytica	protein kinase rad3, putative	0.0468	0.1332	0.1332
Loa Loa (eye worm)	hypothetical protein	0.0175	0.0065	0.0065
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1336	0.5082	0.5082
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0468	0.1332	0.1332
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.2474	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.184	0.7261	0.7261
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.016	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0256	0.0418	0.0418
Toxoplasma gondii	FATC domain-containing protein	0.0468	0.1332	0.1835
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0468	0.1332	0.1332
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0175	0.0065	0.0065
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1968	0.7813	0.7813
Mycobacterium tuberculosis	Conserved hypothetical protein	0.016	0	0.5
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0468	0.1332	0.1332
Onchocerca volvulus		0.016	0	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.083	0.2895	0.2895
Leishmania major	phosphatidylinositol 3-kinase, putative	0.083	0.2895	0.2895
Trichomonas vaginalis	conserved hypothetical protein	0.0362	0.0873	0.0873
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0468	0.1332	0.1332
Trichomonas vaginalis	conserved hypothetical protein	0.0308	0.0642	0.0642
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1968	0.7813	0.7813
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.083	0.2895	0.2895
Giardia lamblia	GTOR	0.2474	1	1
Echinococcus granulosus	serine protein kinase ATM	0.0468	0.1332	0.1332
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.083	0.2895	0.2895
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.2474	1	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.083	0.2895	0.2895
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.083	0.2895	0.2895
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.083	0.2895	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1478	0.5698	0.5698
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.083	0.2895	0.2895
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.2474	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2474	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0468	0.1332	0.1332
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.1028	0.375	0.375
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.016	0	0.5
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.016	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2474	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0521	0.1563	0.1563
Schistosoma mansoni	hypothetical protein	0.0362	0.0873	0.0873
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0468	0.1332	0.1332
Loa Loa (eye worm)	phosphatidylinositol 3	0.083	0.2895	0.2895

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6210 nM	Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay	ChEMBL.	23149228
IC50 (binding)	> 30000 nM	Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay	ChEMBL.	23149228
IC50 (binding)	> 10 uM	Inhibition of PDE4D	ChEMBL.	23149228
IC50 (binding)	> 10 uM	Inhibition of PDE2A	ChEMBL.	23149228

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: CHEMBL2206217

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 1688785