TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 560.667 | Formula: C29H32N6O4S
H donors: 3 H acceptors: 4 LogP: 4.42 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)NCCNc1cccc2c1cccc2)C
InChi: 1S/C29H32N6O4S/c1-4-9-24-26-27(35(3)34-24)29(36)33-28(32-26)22-18-20(14-15-25(22)39-5-2)40(37,38)31-17-16-30-23-13-8-11-19-10-6-7-12-21(19)23/h6-8,10-15,18,30-31H,4-5,9,16-17H2,1-3H3,(H,32,33,36)
InChiKey: AOWHROKFVIBWAN-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	phosphodiesterase 5A, cGMP-specific	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei gambiense	cAMP-specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127318	All targets in OG5_127318
Schistosoma japonicum	Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trypanosoma brucei	cAMP-specific phosphodiesterase	Get druggable targets OG5_127318	All targets in OG5_127318
Toxoplasma gondii	hypothetical protein	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Leishmania donovani	cAMP specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trypanosoma congolense	cAMP-specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Leishmania mexicana	cAMP specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trypanosoma brucei	cAMP-specific phosphodiesterase	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Candida albicans	similar to S. cerevisiae PDE2 (YOR360C) cAMP phosphodiesterase	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Leishmania mexicana	cAMP specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Leishmania braziliensis	cAMP specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	Get druggable targets OG5_127318	All targets in OG5_127318
Trypanosoma congolense	cAMP-specific phosphodiesterase	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_127318	All targets in OG5_127318
Schistosoma japonicum	Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Schistosoma japonicum	Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Leishmania infantum	cAMP specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Trypanosoma brucei gambiense	cAMP-specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Leishmania infantum	cAMP specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318
Candida albicans	similar to S. cerevisiae PDE2 (YOR360C) cAMP phosphodiesterase	Get druggable targets OG5_127318	All targets in OG5_127318
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	Get druggable targets OG5_127318	All targets in OG5_127318
Leishmania braziliensis	cAMP specific phosphodiesterase, putative	Get druggable targets OG5_127318	All targets in OG5_127318

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0224	0.3447
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.1195	0.3349
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0187	0.2874
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	chromobox protein, putative	0.0068	0.0571	0.8793
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0074	0.0649	0.3119
Loa Loa (eye worm)	zinc finger protein	0.0299	0.3568	1
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0074	0.0649	0.1542
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0224	0.3447
Mycobacterium ulcerans	putative regulatory protein	0.0023	0	0.5
Schistosoma mansoni	chromobox protein	0.0068	0.0571	0.266
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0043	0.067
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0023	0	0.5
Schistosoma mansoni	hypothetical protein	0.0164	0.1823	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0224	1
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0.0649	1
Trichomonas vaginalis	cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative	0.005	0.0346	0.5325
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0.0532	0.8196
Echinococcus granulosus	chromobox protein 1	0.0068	0.0571	0.1315
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0074	0.0649	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0038	0.0187	0.7399
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0074	0.0649	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0081	0.0226
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.0023	0	0.5
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0.0532	0.8196
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0074	0.0649	1
Mycobacterium leprae	conserved hypothetical protein	0.0023	0	0.5
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0033	0.0117	0.1804
Brugia malayi	Heterochromatin protein 1	0.0068	0.0571	0.1315
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0117	0.0328
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0074	0.0649	0.5
Echinococcus granulosus	geminin	0.0164	0.1823	0.4944
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0074	0.0649	1
Mycobacterium ulcerans	putative regulatory protein	0.0023	0	0.5
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.005	0.0346	0.5325
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0074	0.0649	0.0538
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0.0532	0.8196
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0187	0.0523
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0074	0.0649	1
Plasmodium vivax	hypothetical protein, conserved	0.0023	0	0.5
Echinococcus granulosus	zinc finger transcription factor gli2	0.0299	0.3568	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0033	0.0117	0.1804
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Echinococcus multilocularis	geminin	0.0164	0.1823	0.1726
Echinococcus granulosus	chromobox protein 1	0.0068	0.0571	0.1315
Echinococcus multilocularis	zinc finger transcription factor gli2	0.0299	0.3568	0.3492
Toxoplasma gondii	hypothetical protein	0.0065	0.0532	1
Brugia malayi	Zinc finger, C2H2 type family protein	0.0299	0.3568	1
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0187	0.2874
Trichomonas vaginalis	chromobox protein, putative	0.0068	0.0571	0.8793
Brugia malayi	MH2 domain containing protein	0.0116	0.1195	0.3123
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0068	0.0571	0.16
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Schistosoma mansoni	hypothetical protein	0.0164	0.1823	1
Echinococcus multilocularis	chromobox protein 1	0.0068	0.0571	0.0459
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0074	0.0649	0.5
Plasmodium falciparum	GAF domain-related protein, putative	0.0023	0	0.5
Schistosoma mansoni	chromobox protein	0.0068	0.0571	0.266
Brugia malayi	chromobox protein homolog 3	0.0038	0.0187	0.0201
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0033	0.0117	0.1804
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0074	0.0649	1
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0043	0.067
Echinococcus multilocularis	chromobox protein 1	0.0068	0.0571	0.0459
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0074	0.0649	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.1195	0.3349
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0074	0.0649	1
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0023	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.51 uM	Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis	ChEMBL.	18393409

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: CHEMBL492795

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 992152