Detailed information for compound 250944

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.466 | Formula: C25H21N5O3
  • H donors: 2 H acceptors: 4 LogP: 1.84 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1cc2CCN3c2c(c1)C(=N[C@H](C3=O)NC(=O)c1ccncc1)c1ccccc1
  • InChi: 1S/C25H21N5O3/c1-15(31)27-19-13-18-9-12-30-22(18)20(14-19)21(16-5-3-2-4-6-16)28-23(25(30)33)29-24(32)17-7-10-26-11-8-17/h2-8,10-11,13-14,23H,9,12H2,1H3,(H,27,31)(H,29,32)/t23-/m0/s1
  • InChiKey: LZXIKYNEHKHNCH-QHCPKHFHSA-N  


Substructure search Similarity search

Network

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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 4D, cAMP-specific Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum IPR002073,3'5'-cyclic nucleotide phosphodiesterase,domain-containing Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Neospora caninum cAMP-specific phosphodiesterase, putative Get druggable targets OG5_128242 All targets in OG5_128242
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase, isoform F, putative Get druggable targets OG5_128242 All targets in OG5_128242
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium parvum membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni diflavin oxidoreductase 0.0135 0.1841 0.1439
Schistosoma mansoni NADPH flavin oxidoreductase 0.0137 0.1964 0.1568
Entamoeba histolytica type A flavoprotein, putative 0.0104 0 0.5
Chlamydia trachomatis sulfite reductase 0.0168 0.3805 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0271 1 1
Plasmodium vivax flavodoxin domain containing protein 0.024 0.8159 0.8159
Loa Loa (eye worm) FAD binding domain-containing protein 0.0271 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0104 0 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0271 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0271 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0271 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0168 0.3805 0.3805
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0271 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0271 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0271 1 1
Echinococcus granulosus methionine synthase reductase 0.0168 0.3805 0.35
Loa Loa (eye worm) hypothetical protein 0.0112 0.0469 0.0469
Schistosoma mansoni cytochrome P450 reductase 0.0271 1 1
Leishmania major cytochrome P450 reductase, putative 0.024 0.8159 0.8159
Entamoeba histolytica type A flavoprotein, putative 0.0104 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0271 1 1
Loa Loa (eye worm) hypothetical protein 0.0271 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0135 0.1841 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0271 1 1
Treponema pallidum flavodoxin 0.0104 0 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.024 0.8159 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0271 1 1
Echinococcus multilocularis methionine synthase reductase 0.0168 0.3805 0.35
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0271 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0104 0 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0271 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0271 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0135 0.1841 1
Leishmania major p450 reductase, putative 0.0271 1 1
Trypanosoma cruzi p450 reductase, putative 0.0271 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0271 1 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0271 1 1
Brugia malayi FAD binding domain containing protein 0.0271 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.024 0.8159 0.8159
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0168 0.3805 0.35
Giardia lamblia Hypothetical protein 0.024 0.8159 1
Brugia malayi FAD binding domain containing protein 0.0168 0.3805 0.3805
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0271 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0104 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.7 uM Inhibition of phosphodiesterase type 4 isozyme (PDE4) from the U937 human cell line. ChEMBL. 11123995
IC50 (binding) = 0.7 uM Inhibition of phosphodiesterase type 4 isozyme (PDE4) from the U937 human cell line. ChEMBL. 11123995
IC50 (binding) = 30.1 uM Inhibition of phosphodiesterase 1/5 isozyme (PDE1/5) mixture isolated from the guinea pig trachea. ChEMBL. 11123995
IC50 (binding) = 30.1 uM Inhibition of phosphodiesterase 1/5 isozyme (PDE1/5) mixture isolated from the guinea pig trachea. ChEMBL. 11123995
IC50 (binding) = 70 uM Inhibition of phosphodiesterase 3 (PDE3) isolated from the dog aorta ChEMBL. 11123995
IC50 (binding) = 70 uM Inhibition of phosphodiesterase 3 (PDE3) isolated from the dog aorta ChEMBL. 11123995

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

Bibliographic References

1 literature reference was collected for this gene.

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