TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 310.393 | Formula: C18H22N4O
H donors: 1 H acceptors: 2 LogP: 3.86 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(C)c2c(c1)c(N1CCCCC1)c1c(n2)[nH]nc1C
InChi: 1S/C18H22N4O/c1-11-9-13(23-3)10-14-16(11)19-18-15(12(2)20-21-18)17(14)22-7-5-4-6-8-22/h9-10H,4-8H2,1-3H3,(H,19,20,21)
InChiKey: TVBJEQQNUXBLOO-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

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 multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	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
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

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
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0772	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0772	0.0798
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0219	0.7448	0.7702
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0667	0.7578
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1268	0.1268
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0772	0.0798
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0033	0.0667	0.0622
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0772	0.0589
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0772	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1268	0.1268
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0772	0.0728
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0772	1
Echinococcus granulosus	geminin	0.0167	0.5552	0.553
Schistosoma mansoni	hypothetical protein	0.0167	0.5552	0.7437
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0667	0.7578
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0219	0.7448	1
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0772	0.0202
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0772	1
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0219	0.7448	0.7448
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0772	0.0589
Onchocerca volvulus		0.0035	0.0772	0.0462
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0048	0.0048
Plasmodium falciparum	GAF domain-related protein, putative	0.0023	0.0337	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0772	0.0202
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0772	0.0798
Echinococcus multilocularis	musashi	0.0027	0.0448	0.0403
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0772	0.0589
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0772	0.0589
Schistosoma mansoni	vesicular acetylcholine transporter	0.0219	0.7448	1
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.0667	0.7578
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0772	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.7721	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0289	1	1
Echinococcus multilocularis	lamin	0.0027	0.0448	0.0403
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0772	1
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0772	0.0798
Echinococcus granulosus	lamin	0.0027	0.0448	0.0403
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0048	0.0049
Onchocerca volvulus		0.0035	0.0772	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0431	0.0445
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0033	0.0667	0.7578
Mycobacterium ulcerans	lipase LipD	0.0035	0.0772	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0703	0.0886
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0772	0.0798
Leishmania major	C-8 sterol isomerase-like protein	0.0176	0.5895	1
Schistosoma mansoni	lamin	0.0027	0.0448	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1268	0.1311
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0448	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0772	0.0798
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0176	0.5895	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0667	0.7578
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0176	0.5895	0.5895
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0772	0.0772
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0703	0.0727
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0033	0.0667	0.7578
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0033	0.0667	0.0622
Brugia malayi	beta-lactamase family protein	0.0035	0.0772	0.0772
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0048	0.0049
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0448	0.0448
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0772	1
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Echinococcus multilocularis	lamin dm0	0.0027	0.0448	0.0403
Schistosoma mansoni	hypothetical protein	0.0167	0.5552	0.7437
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0772	0.0202
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0667	0.7578
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0033	0.0667	0.7578
Echinococcus granulosus	lamin dm0	0.0027	0.0448	0.0403
Schistosoma mansoni	lamin	0.0027	0.0448	0.0542
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0772	0.0979
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0033	0.0667	0.0837
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0772	0.0589
Trichomonas vaginalis	esterase, putative	0.0035	0.0772	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Leishmania major	hypothetical protein, conserved	0.0035	0.0772	0.0202
Echinococcus granulosus	vesicular acetylcholine transporter	0.0219	0.7448	0.7436
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0033	0.0667	0.7578
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0772	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0772	0.0979
Echinococcus granulosus	intermediate filament protein	0.0027	0.0448	0.0403
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0033	0.0667	0.0667
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0772	1
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0033	0.0667	0.7578
Toxoplasma gondii	ABC1 family protein	0.0035	0.0772	1
Brugia malayi	intermediate filament protein	0.0027	0.0448	0.0448
Onchocerca volvulus		0.0035	0.0772	0.0462
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0703	0.0703
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0667	0.7578
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0667	0.7578
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0448	0.0464
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0772	1
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0772	1
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0033	0.0667	0.7578
Echinococcus multilocularis	geminin	0.0167	0.5552	0.553
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0667	0.0689
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0772	0.0589
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0772	0.0589
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Loa Loa (eye worm)	hypothetical protein	0.0256	0.8816	0.9116
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0448	0.0464
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0176	0.5895	1
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0033	0.0667	0.0837
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0048	0.0048
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0219	0.7448	0.7436
Loa Loa (eye worm)	hypothetical protein	0.028	0.967	1
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0289	1	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0772	0.0589
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0448	0.0464
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0772	0.0798
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Brugia malayi	beta-lactamase	0.0035	0.0772	0.0772
Loa Loa (eye worm)	hypothetical protein	0.0176	0.5895	0.6096
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1268	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0772	0.0798
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0772	0.0589
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0772	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0772	0.0772
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0772	0.0728
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0667	0.7578
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0772	0.0589

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 363 nM	Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay	ChEMBL.	22222034

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: CHEMBL1939787

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 1565776