Detailed information for compound 339146
Basic information
Technical information
- Name: Unnamed compound
- MW: 439.466 | Formula: C25H21N5O3
-
H donors: 1
H acceptors: 5
LogP: 2.98
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)CCc1nc2c(c3n1nc(c3)c1ccccc1)c(C)nn(c2=O)Cc1ccccc1
- InChi: 1S/C25H21N5O3/c1-16-23-20-14-19(18-10-6-3-7-11-18)28-30(20)21(12-13-22(31)32)26-24(23)25(33)29(27-16)15-17-8-4-2-5-9-17/h2-11,14H,12-13,15H2,1H3,(H,31,32)
- InChiKey: SFQRKJCQNRVGOJ-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Bos taurus | Phosphodiesterase 6 | Starlite/ChEMBL | References |
| Homo sapiens | phosphodiesterase 5A, cGMP-specific | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0269 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | cGMP-inhibited 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Mycobacterium ulcerans | oxidoreductase | 0.0269 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative | 0.0056 | 0.0166 | 0.0166 |
| Trypanosoma cruzi | cAMP specific phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1762 |
| Trichomonas vaginalis | high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Plasmodium falciparum | aldehyde reductase, putative | 0.0078 | 0.1191 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1, member B4 | 0.0078 | 0.1191 | 0.1191 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0269 | 1 | 1 |
| Schistosoma mansoni | retinal rod rhodopsin-sensitive cgmp 3'5'-cyclic phosphodiesterase | 0.0137 | 0.3917 | 0.3917 |
| Brugia malayi | glutamate-cysteine ligase modifier subunit | 0.0078 | 0.1191 | 0.1191 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | rod cGMP-specific 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Trichomonas vaginalis | cAMP-specific 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Trypanosoma brucei | cAMP-specific phosphodiesterase | 0.0093 | 0.1898 | 0.0803 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | cGMP-specific 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0269 | 1 | 1 |
| Echinococcus granulosus | voltage gated potassium channel subunit | 0.0078 | 0.1191 | 0.1191 |
| Toxoplasma gondii | hypothetical protein | 0.0079 | 0.123 | 0.0044 |
| Entamoeba histolytica | aldose reductase, putative | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Schistosoma mansoni | camp/cgmp cyclic nucleotide phosphodiesterase | 0.0093 | 0.1898 | 0.1898 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | cyclic nucleotide phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0269 | 1 | 1 |
| Echinococcus multilocularis | voltage gated potassium channel subunit | 0.0078 | 0.1191 | 0.1191 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0079 | 0.123 | 0.123 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0269 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0137 | 0.3917 | 0.3917 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0079 | 0.123 | 0.123 |
| Giardia lamblia | Aldose reductase | 0.0269 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0269 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0137 | 0.3917 | 0.3917 |
| Echinococcus multilocularis | aldo keto reductase | 0.0269 | 1 | 1 |
| Echinococcus granulosus | dual 3'5' cyclic AMP and GMP phosphodiesterase | 0.0093 | 0.1898 | 0.1898 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0269 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0269 | 1 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0191 | 0.6408 | 0.5922 |
| Trichomonas vaginalis | cyclic nucleotide phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0269 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0269 | 1 | 1 |
| Echinococcus multilocularis | dual 3',5' cyclic AMP and GMP phosphodiesterase | 0.0093 | 0.1898 | 0.1898 |
| Onchocerca volvulus | 0.0269 | 1 | 1 | |
| Toxoplasma gondii | aldose reductase, putative | 0.0269 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.0078 | 0.1191 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | cyclic nucleotide phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0269 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | cGMP-specific 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0269 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0269 | 1 | 1 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.0078 | 0.1191 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0269 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0269 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0269 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0079 | 0.123 | 0.123 |
| Onchocerca volvulus | 0.0269 | 1 | 1 | |
| Trichomonas vaginalis | cAMP-specific phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0093 | 0.1898 | 0.1898 |
| Echinococcus granulosus | aldo keto reductase | 0.0269 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0269 | 1 | 0.5 |
| Trichomonas vaginalis | cone cGMP-specific 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Onchocerca volvulus | 0.0269 | 1 | 1 | |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.0078 | 0.1191 | 0.5 |
| Schistosoma mansoni | potassium channel beta | 0.0078 | 0.1191 | 0.1191 |
| Echinococcus granulosus | aldehyde reductase | 0.0191 | 0.6408 | 0.6408 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0269 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | cGMP-specific 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Loa Loa (eye worm) | hypothetical protein | 0.0269 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0269 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | cGMP-dependent 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0078 | 0.1191 | 0.1191 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Echinococcus granulosus | hypothetical protein | 0.0269 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase, putative | 0.0137 | 0.3917 | 0.3917 |
| Brugia malayi | NADH-dependent xylose reductase | 0.0078 | 0.1191 | 0.1191 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0269 | 1 | 1 |
| Trypanosoma cruzi | cAMP specific phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1762 |
| Echinococcus multilocularis | aldo keto reductase | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0269 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0078 | 0.1191 | 0.1043 |
| Trichomonas vaginalis | high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Loa Loa (eye worm) | glutamate-cysteine ligase modifier subunit | 0.0078 | 0.1191 | 0.1191 |
| Trichomonas vaginalis | cAMP/cGMP cyclic nucleotide phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Trichomonas vaginalis | rod cGMP-specific 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Echinococcus multilocularis | aldo keto reductase | 0.0269 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0269 | 1 | 1 |
| Trypanosoma cruzi | cAMP specific phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1762 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0269 | 1 | 1 |
| Trypanosoma brucei | cAMP-specific phosphodiesterase | 0.0093 | 0.1898 | 0.0803 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | cAMP-specific phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Trichomonas vaginalis | high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0269 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0269 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | cAMP-specific 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Loa Loa (eye worm) | oxidoreductase | 0.0269 | 1 | 1 |
| Echinococcus multilocularis | aldehyde reductase | 0.0191 | 0.6408 | 0.6408 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0078 | 0.1191 | 0.1191 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0078 | 0.1191 | 0.1191 |
| Trichomonas vaginalis | rod cGMP-specific 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Onchocerca volvulus | 0.0269 | 1 | 1 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0078 | 0.1191 | 0.1191 |
| Echinococcus granulosus | aldo keto reductase | 0.0269 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | cGMP-dependent 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0269 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0269 | 1 | 1 |
| Onchocerca volvulus | 0.0269 | 1 | 1 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0269 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0269 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.0269 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0269 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0269 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | cAMP-specific phosphodiesterase, putative | 0.0056 | 0.0166 | 0.0166 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0269 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0269 | 1 | 1 |
| Trichomonas vaginalis | cone cGMP-specific 3,5-cyclic phosphodiesterase, putative | 0.0093 | 0.1898 | 0.1898 |
| Trichomonas vaginalis | alcohol dehydrogenase, putative | 0.0078 | 0.1191 | 0.1191 |
| Onchocerca volvulus | 0.0269 | 1 | 1 | |
| Loa Loa (eye worm) | oxidoreductase | 0.0269 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.43 uM | Inhibition of human Phosphodiesterase 5 (n=2-3) | ChEMBL. | 15837329 |
| IC50 (binding) | = 0.43 uM | Inhibition of human Phosphodiesterase 5 (n=2-3) | ChEMBL. | 15837329 |
| IC50 (binding) | = 0.59 uM | Inhibition of bovine Phosphodiesterase 6 (n=2-3) | ChEMBL. | 15837329 |
| IC50 (binding) | = 0.59 uM | Inhibition of bovine Phosphodiesterase 6 (n=2-3) | ChEMBL. | 15837329 |
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.
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: CHEMBL195830
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.