TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 355.393 | Formula: C21H17N5O
H donors: 0 H acceptors: 3 LogP: 3.51 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cn1ccc(n1)n1cnc2c1cc(OCc1ccc3c(n1)cccc3)cc2
InChi: 1S/C21H17N5O/c1-25-11-10-21(24-25)26-14-22-19-9-8-17(12-20(19)26)27-13-16-7-6-15-4-2-3-5-18(15)23-16/h2-12,14H,13H2,1H3
InChiKey: YCRLDHGOQXHFCQ-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
Echinococcus multilocularis	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
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

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
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0289	0.4145	0.4144
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0117	0.1571	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0041	0.0437	0.0435
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.0028	0.0032
Brugia malayi	Zinc carboxypeptidase family protein	0.0117	0.1571	0.3788
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0117	0.1571	0.5
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1571	0.1902
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0023	0.0175	1
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0033	0.0311	0.097
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0033	0.0311	0.097
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0041	0.0437	0.0527
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0033	0.0311	0.1829
Loa Loa (eye worm)	zinc carboxypeptidase	0.0117	0.1571	0.1902
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Loa Loa (eye worm)	hypothetical protein	0.0256	0.3658	0.4431
Echinococcus granulosus	cytosolic carboxypeptidase 1	0.0117	0.1571	0.157
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0033	0.0311	0.1829
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0117	0.1571	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0311	0.0374
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0033	0.0311	0.097
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0117	0.1571	1
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14, putative	0.0117	0.1571	1
Schistosoma mansoni	voltage-gated potassium channel	0.0045	0.0493	0.0491
Loa Loa (eye worm)	hypothetical protein	0.028	0.4009	0.4857
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0038	0.0396	0.1584
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0028	0.0065
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Loa Loa (eye worm)	CYP4Cod1	0.0014	0.0028	0.0032
Trypanosoma cruzi	Carboxypeptidase-like protein	0.0117	0.1571	1
Schistosoma mansoni	metallocarboxypeptidase D peptidase unit 2 (M14 family)	0.0117	0.1571	0.157
Brugia malayi	Zinc carboxypeptidase family protein	0.0117	0.1571	0.3788
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0033	0.0311	0.1829
Plasmodium falciparum	GAF domain-related protein, putative	0.0023	0.0175	0.5
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Trypanosoma brucei	metallo-peptidase, Clan MC, Family M14, putative	0.0117	0.1571	1
Brugia malayi	Zinc carboxypeptidase family protein	0.0117	0.1571	0.3788
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0023	0.0175	0.5
Trypanosoma cruzi	zinc carboxypeptidase, putative	0.0117	0.1571	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.0028	0.0032
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0117	0.1571	1
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.0311	0.097
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0117	0.1571	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0117	0.1571	1
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.0023	0.0175	0.5
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0311	0.097
Echinococcus multilocularis	Zinc carboxypeptidase family protein	0.0117	0.1571	0.157
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0028	0.0065
Trypanosoma brucei	metallo-peptidase, Clan MC, Family M14, putative	0.0117	0.1571	1
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0033	0.0311	0.0746
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0117	0.1571	1
Onchocerca volvulus	Subfamily M14A unassigned peptidase homolog	0.0681	1	1
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0033	0.0311	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1571	0.1902
Brugia malayi	Zinc carboxypeptidase family protein	0.0117	0.1571	0.3788
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0117	0.1571	1
Schistosoma mansoni	voltage-gated potassium channel	0.0045	0.0493	0.0491
Echinococcus multilocularis	cytosolic carboxypeptidase protein 5	0.0117	0.1571	0.157
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Toxoplasma gondii	GAF domain-containing protein	0.0023	0.0175	0.1116
Mycobacterium ulcerans	putative regulatory protein	0.0023	0.0175	1
Schistosoma mansoni	peptidase	0.0117	0.1571	0.157
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1571	0.1902
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14, putative	0.0117	0.1571	1
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0033	0.0311	0.097
Schistosoma mansoni	protease m14 carboxypeptidase	0.0117	0.1571	0.157
Schistosoma mansoni	peptidase	0.0117	0.1571	0.157
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1571	0.1902
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0117	0.1571	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1571	0.1902
Plasmodium vivax	hypothetical protein, conserved	0.0117	0.1571	1
Schistosoma mansoni	hypothetical protein	0.0117	0.1571	0.157
Loa Loa (eye worm)	zinc carboxypeptidase	0.0117	0.1571	0.1902
Mycobacterium ulcerans	putative regulatory protein	0.0023	0.0175	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1571	0.1902
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0117	0.1571	1
Schistosoma mansoni	family M14 non-peptidase homologue (M14 family)	0.0117	0.1571	0.157
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14	0.0117	0.1571	1
Onchocerca volvulus		0.0681	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0023	0.0175	0.5
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0033	0.0311	0.097
Toxoplasma gondii	hypothetical protein	0.0023	0.0175	0.1116
Onchocerca volvulus		0.0681	1	1
Brugia malayi	Zinc carboxypeptidase family protein	0.0117	0.1571	0.3788
Brugia malayi	Zinc carboxypeptidase family protein	0.0117	0.1571	0.3788
Toxoplasma gondii	flagellar/basal body protein	0.0117	0.1571	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Brugia malayi	Zinc carboxypeptidase family protein	0.0117	0.1571	0.3788
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Toxoplasma gondii	zinc carboxypeptidase, putative	0.0117	0.1571	1
Schistosoma mansoni	carboxypeptidase N (M14 family)	0.0117	0.1571	0.157
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Echinococcus multilocularis		0.0117	0.1571	0.157
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0033	0.0311	0.0309
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0311	0.097
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0117	0.1571	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0311	0.097
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0041	0.0437	0.105
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0311	0.097
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0033	0.0311	0.1829
Brugia malayi	Carboxypeptidase A2 precursor	0.0117	0.1571	0.3788
Loa Loa (eye worm)	zinc carboxypeptidase	0.0117	0.1571	0.1902
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.0117	0.1571	1
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1571	0.1902
Onchocerca volvulus		0.0681	1	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1571	0.1902
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0038	0.0396	0.1584
Loa Loa (eye worm)	zinc carboxypeptidase	0.0117	0.1571	0.1902
Echinococcus granulosus	cytosolic carboxypeptidase protein 5	0.0117	0.1571	0.157
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0356	0.0429
Echinococcus multilocularis	subfamily M14A unassigned peptidase	0.0681	1	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1571	0.1902
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.0117	0.1571	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0041	0.0437	0.0435
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0117	0.1571	1
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0033	0.0311	0.0309
Onchocerca volvulus		0.0681	1	1
Loa Loa (eye worm)	hypothetical protein	0.0564	0.8253	1
Schistosoma mansoni	subfamily M14A unassigned peptidase (M14 family)	0.0681	1	1
Brugia malayi	Zinc carboxypeptidase family protein	0.0117	0.1571	0.3788
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0117	0.1571	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0033	0.0311	0.097
Toxoplasma gondii	hypothetical protein	0.0023	0.0175	0.1116
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0311	0.097
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0289	0.4145	1
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0033	0.0311	0.1829
Schistosoma mansoni	peptidase	0.0117	0.1571	0.157
Echinococcus granulosus	Zinc carboxypeptidase family protein	0.0117	0.1571	0.157
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0311	0.097
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0033	0.0311	0.0309
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Trypanosoma brucei	Carboxypeptidase-like protein	0.0117	0.1571	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1571	0.1902
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0117	0.1571	1
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0033	0.0311	0.097
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0117	0.1571	1
Toxoplasma gondii	hypothetical protein	0.0023	0.0175	0.1116
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0117	0.1571	0.5
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0289	0.4145	0.4144

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)		Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay	ChEMBL.	24238902
IC50 (binding)	> 1000 nM	Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method	ChEMBL.	24238902

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: CHEMBL3094205

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 1825764