Detailed information for compound 1035325

Basic information

Technical information
  • TDR Targets ID: 1035325
  • Name: 2-[4-[2-(hydroxymethyl)-6,7-dimethoxynaphthal en-1-yl]pyridin-2-yl]-4-pyridin-1-ium-3-ylpht halazin-1-one chloride
  • MW: 553.008 | Formula: C31H25ClN4O4
  • H donors: 1 H acceptors: 4 LogP: 5.35 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCc1ccc2c(c1c1ccnc(c1)n1nc(c3cccnc3)c3c(c1=O)cccc3)cc(c(c2)OC)OC.Cl
  • InChi: 1S/C31H24N4O4.ClH/c1-38-26-14-19-9-10-22(18-36)29(25(19)16-27(26)39-2)20-11-13-33-28(15-20)35-31(37)24-8-4-3-7-23(24)30(34-35)21-6-5-12-32-17-21;/h3-17,36H,18H2,1-2H3;1H
  • InChiKey: JWDOAWWJQKEFMA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[2-(hydroxymethyl)-6,7-dimethoxy-1-naphthyl]-2-pyridyl]-4-pyridin-1-ium-3-yl-phthalazin-1-one chloride
  • 2-[4-[2-(hydroxymethyl)-6,7-dimethoxy-1-naphthyl]-2-pyridyl]-4-(3-pyridin-1-iumyl)-1-phthalazinone chloride
  • 2-[4-(6,7-dimethoxy-2-methylol-1-naphthyl)-2-pyridyl]-4-pyridin-1-ium-3-yl-phthalazin-1-one chloride
  • 2-[4-[2-(hydroxymethyl)-6,7-dimethoxy-naphthalen-1-yl]pyridin-2-yl]-4-pyridin-1-ium-3-yl-phthalazin-1-one chloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphodiesterase 4D, cAMP-specific Starlite/ChEMBL References
Homo sapiens phosphodiesterase 3A, cGMP-inhibited 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
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein Get druggable targets OG5_132613 All targets in OG5_132613
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase, isoform F, putative 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
Cryptosporidium parvum membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing protein 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
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132613 All targets in OG5_132613
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 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
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative 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
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
Cryptosporidium hominis hypothetical protein 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
Schistosoma japonicum IPR002073,3'5'-cyclic nucleotide phosphodiesterase,domain-containing Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132613 All targets in OG5_132613
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 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 neprilysin 0.029 0.0727 0.2315
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0147 0.0307 0.0307
Trypanosoma brucei Aminopeptidase M1, putative 0.0411 0.1081 1
Loa Loa (eye worm) zinc metallopeptidase 4 0.0271 0.067 0.067
Loa Loa (eye worm) hypothetical protein 0.0822 0.2287 0.2287
Loa Loa (eye worm) hypothetical protein 0.0145 0.0299 0.0299
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0145 0.0299 0.0249
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0561 0.1522 0.4848
Loa Loa (eye worm) hypothetical protein 0.0128 0.025 0.025
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0145 0.0299 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0098 0.0162 0.0409
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0125 0.0242 0.0609
Brugia malayi Peptidase family M1 containing protein 0.0411 0.1081 0.1081
Schistosoma mansoni hypothetical protein 0.029 0.0727 0.2315
Trypanosoma cruzi aminopeptidase, putative 0.0411 0.1081 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0411 0.1081 0.2721
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0411 0.1081 0.3443
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0411 0.1081 0.2721
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0125 0.0242 0.0771
Loa Loa (eye worm) hypothetical protein 0.1252 0.3549 0.3549
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0023 0.0023
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0125 0.0242 0.0609
Loa Loa (eye worm) hypothetical protein 0.0842 0.2344 0.2344
Loa Loa (eye worm) hypothetical protein 0.05 0.1342 0.1342
Loa Loa (eye worm) hypothetical protein 0.0842 0.2344 0.2344
Onchocerca volvulus 0.0551 0.1492 0.3248
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0411 0.1081 0.3443
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.3451 1 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0411 0.1081 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0411 0.1081 0.2721
Loa Loa (eye worm) hypothetical protein 0.1113 0.3139 0.3139
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0411 0.1081 0.2721
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0411 0.1081 0.2721
Loa Loa (eye worm) hypothetical protein 0.0842 0.2344 0.2344
Mycobacterium ulcerans aminopeptidase N PepN 0.0411 0.1081 0.2754
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.1113 0.3139 0.5
Brugia malayi Peptidase family M13 containing protein 0.1113 0.3139 0.3139
Loa Loa (eye worm) peptidase family M13 containing protein 0.0822 0.2287 0.2287
Loa Loa (eye worm) hypothetical protein 0.005 0.0023 0.0023
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0411 0.1081 0.2721
Brugia malayi peptidase family M13 containing protein 0.0271 0.067 0.067
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0098 0.0162 0.0162
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0267 0.0657 0.2092
Loa Loa (eye worm) hypothetical protein 0.0986 0.2766 0.2766
Echinococcus granulosus leukotriene A 4 hydrolase 0.0145 0.0299 0.0752
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0125 0.0242 0.0609
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0147 0.0307 0.0773
Loa Loa (eye worm) hypothetical protein 0.0842 0.2344 0.2344
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0411 0.1081 0.2721
Loa Loa (eye worm) hypothetical protein 0.1113 0.3139 0.3139
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0145 0.0299 0.0952
Toxoplasma gondii peptidase family M13 protein 0.1113 0.3139 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0145 0.0299 0.0752
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0145 0.0299 0.0299
Brugia malayi Peptidase family M1 containing protein 0.1397 0.3973 0.3973
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0411 0.1081 0.2721
Mycobacterium leprae probable zinc metalloprotease 0.1113 0.3139 0.5
Echinococcus multilocularis aminopeptidase N 0.1397 0.3973 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0411 0.1081 0.2721
Onchocerca volvulus 0.1397 0.3973 1
Schistosoma mansoni neprilysin-2 (M13 family) 0.0561 0.1522 0.4848
Loa Loa (eye worm) hypothetical protein 0.0267 0.0657 0.0657
Loa Loa (eye worm) hypothetical protein 0.0842 0.2344 0.2344
Loa Loa (eye worm) hypothetical protein 0.0822 0.2287 0.2287
Schistosoma mansoni endothelin-converting enzyme-related 0.0271 0.067 0.2134
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0411 0.1081 1
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0145 0.0299 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0411 0.1081 1
Loa Loa (eye worm) hypothetical protein 0.0267 0.0657 0.0657
Echinococcus granulosus aminopeptidase N 0.1397 0.3973 1
Onchocerca volvulus 0.0411 0.1081 0.2129
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0561 0.1522 0.4848
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0411 0.1081 1
Schistosoma mansoni hypothetical protein 0.029 0.0727 0.2315
Brugia malayi TATA binding protein associated factor 0.0145 0.0299 0.0299
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0411 0.1081 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0267 0.0657 0.1653
Schistosoma mansoni voltage-gated potassium channel 0.0161 0.0347 0.1105
Mycobacterium ulcerans zinc metalloprotease 0.1113 0.3139 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0271 0.067 0.2134
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0125 0.0242 0.5
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0145 0.0299 0.0752
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.1113 0.3139 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0147 0.0307 0.0773
Loa Loa (eye worm) hypothetical protein 0.0842 0.2344 0.2344
Brugia malayi hypothetical protein 0.0145 0.0299 0.0299
Loa Loa (eye worm) hypothetical protein 0.0822 0.2287 0.2287
Loa Loa (eye worm) hypothetical protein 0.0527 0.1421 0.1421
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0147 0.0307 0.0307
Loa Loa (eye worm) hypothetical protein 0.1113 0.3139 0.3139
Loa Loa (eye worm) hypothetical protein 0.0125 0.0242 0.0242
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0271 0.067 0.2134
Toxoplasma gondii aminopeptidase N, putative 0.0145 0.0299 0.0099
Loa Loa (eye worm) peptidase family M13 containing protein 0.0822 0.2287 0.2287
Schistosoma mansoni hypothetical protein 0.029 0.0727 0.2315
Loa Loa (eye worm) aminopeptidase N 0.0411 0.1081 0.1081
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0271 0.067 0.2134
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0125 0.0242 0.0609
Loa Loa (eye worm) hypothetical protein 0.0551 0.1492 0.1492
Toxoplasma gondii aminopeptidase N protein 0.0145 0.0299 0.0099
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0145 0.0299 0.0752
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0098 0.0162 0.0409
Echinococcus multilocularis endothelin converting enzyme 1 0.1113 0.3139 0.7902
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0145 0.0299 0.5
Loa Loa (eye worm) TATA binding protein associated factor 0.0145 0.0299 0.0299
Schistosoma mansoni voltage-gated potassium channel 0.0161 0.0347 0.1105
Schistosoma mansoni endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase) 0.0271 0.067 0.2134
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0145 0.0299 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0527 0.1421 0.1421
Schistosoma mansoni hypothetical protein 0.029 0.0727 0.2315
Schistosoma mansoni hypothetical protein 0.029 0.0727 0.2315
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0411 0.1081 1
Brugia malayi hypothetical protein 0.0411 0.1081 0.1081
Toxoplasma gondii aminopeptidase n, putative 0.0145 0.0299 0.0099
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0561 0.1522 0.4848
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0271 0.067 0.2134
Entamoeba histolytica aminopeptidase, putative 0.0411 0.1081 0.5
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0145 0.0299 0.0952
Loa Loa (eye worm) peptidase family M1 containing protein 0.113 0.319 0.319
Echinococcus granulosus endothelin converting enzyme 1 0.1113 0.3139 0.7902
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0145 0.0299 0.0299
Loa Loa (eye worm) hypothetical protein 0.0822 0.2287 0.2287
Brugia malayi Peptidase family M1 containing protein 0.0145 0.0299 0.0299
Schistosoma mansoni aminopeptidase A (M01 family) 0.0145 0.0299 0.0952
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0411 0.1081 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0023 0.0023
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.1113 0.3139 0.3139
Schistosoma mansoni hypothetical protein 0.029 0.0727 0.2315
Trypanosoma brucei Aminopeptidase M1, putative 0.0411 0.1081 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.029 0.0727 0.2315
Loa Loa (eye worm) hypothetical protein 0.0145 0.0299 0.0299
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0098 0.0162 0.0162
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0411 0.1081 0.2721
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0561 0.1522 0.4848
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0267 0.0657 0.4578

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 31 nM In vitro inhibition of Phosphodiesterase 4 from guinea pig lung ChEMBL. 10090791
IC50 (binding) = 700 nM In vitro inhibition of Phosphodiesterase 3 activity from guinea pig cardiac ventricle ChEMBL. 10090791

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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