TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 351.79 | Formula: C18H14ClN5O
H donors: 1 H acceptors: 5 LogP: 3.71 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc(c(c1)c1nnc2n1c1nc(ccc1nc2C)C1CC1)Cl
InChi: 1S/C18H14ClN5O/c1-9-16-22-23-17(12-8-11(25)4-5-13(12)19)24(16)18-15(20-9)7-6-14(21-18)10-2-3-10/h4-8,10,25H,2-3H2,1H3
InChiKey: SCPBTWMZLCCZTO-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 2A, cGMP-stimulated	Starlite/ChEMBL	No references
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
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	Get druggable targets OG5_135549	All targets in OG5_135549
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_135363	All targets in OG5_135363
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	Get druggable targets OG5_135549	All targets in OG5_135549
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 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
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	Get druggable targets OG5_135363	All targets in OG5_135363
Schistosoma japonicum	ko:K01120 3',5'-cyclic-nucleotide phosphodiesterase [EC3.1.4.17], putative	Get druggable targets OG5_135549	All targets in OG5_135549
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	Get druggable targets OG5_135363	All targets in OG5_135363
Schistosoma japonicum	cGMP-dependent 3',5'-cyclic phosphodiesterase, putative	Get druggable targets OG5_135549	All targets in OG5_135549

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
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2077	0.2077
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0242	0.1057	0.345
Schistosoma mansoni	hypothetical protein	0.0125	0.007	0.023
Echinococcus multilocularis	endothelin converting enzyme 1	0.0479	0.3063	1
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2077	0.2077
Brugia malayi	Peptidase family M13 containing protein	0.0479	0.3063	0.3063
Loa Loa (eye worm)	hypothetical protein	0.0479	0.3063	0.3063
Mycobacterium ulcerans	zinc metalloprotease	0.0479	0.3063	0.5
Toxoplasma gondii	peptidase family M13 protein	0.0479	0.3063	0.5
Echinococcus granulosus	endothelin converting enzyme 1	0.0479	0.3063	1
Loa Loa (eye worm)	hypothetical protein	0.0237	0.102	0.102
Loa Loa (eye worm)	hypothetical protein	0.0354	0.2006	0.2006
Schistosoma mansoni	hypothetical protein	0.0125	0.007	0.023
Loa Loa (eye worm)	hypothetical protein	0.0479	0.3063	0.3063
Schistosoma mansoni	hypothetical protein	0.0125	0.007	0.023
Loa Loa (eye worm)	hypothetical protein	0.0297	0.1529	0.1529
Loa Loa (eye worm)	hypothetical protein	0.0354	0.2006	0.2006
Schistosoma mansoni	hypothetical protein	0.0125	0.007	0.023
Loa Loa (eye worm)	hypothetical protein	0.0354	0.2006	0.2006
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.1299	1	1
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0161	0.0376	0.0376
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0242	0.1057	0.345
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0354	0.2006	0.2006
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0479	0.3063	0.5
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0161	0.0376	0.1227
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2077	0.2077
Schistosoma mansoni	hypothetical protein	0.0125	0.007	0.023
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0125	0.007	0.023
Loa Loa (eye worm)	hypothetical protein	0.0479	0.3063	0.3063
Loa Loa (eye worm)	hypothetical protein	0.0161	0.0376	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2077	0.2077
Schistosoma mansoni	neprilysin	0.0125	0.007	0.023
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0479	0.3063	0.3063
Loa Loa (eye worm)	hypothetical protein	0.0256	0.1182	0.1182
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0242	0.1057	0.345
Loa Loa (eye worm)	hypothetical protein	0.0354	0.2006	0.2006
Schistosoma mansoni	hypothetical protein	0.0125	0.007	0.023
Onchocerca volvulus		0.0237	0.102	0.5
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0242	0.1057	0.345
Mycobacterium leprae	probable zinc metalloprotease	0.0479	0.3063	0.5
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0313	0.1663	0.1663
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2077	0.2077
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2077	0.2077
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0242	0.1057	0.345
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0479	0.3063	1
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0354	0.2006	0.2006

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1 nM	Fluorescence Polarization Assay	BINDINGDB.	No reference
IC50 (binding)	= 15 nM	BindingDB_Patents: Fluorescence Polarization Assay. The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Order No. R7506), IMAP TR-FRET screening express (Molecular Devices, Order No. R8160, the TR-FRET component will not be used) and PDE 2A or PDE10 protein expressed upon baculovirus infection in SF9 cells. The cells were incubated after infection for ~3 days and protein production was confirmed by Western Blot. The cells were collected by centrifugation and the pellet frozen in liquid nitrogen before it was resuspended in PBS containing 1% Triton X-100 and protease inhibitors. After 45 min incubation on ice, the cell debris was removed by centrifugation (13.000 rpm, 30 min). Since SF 9 cells do not express cAMP hydrolyzing enzymes to a high extent, no further purification of the protein was needed.All reactions were performed in 384 well plates, Perkin Elmer black optiplates and IMAP reaction buffer with 0.1% Tween20 (kit component).	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: CHEMBL3693268

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1977286