Detailed information for compound 179237

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.498 | Formula: C22H30N4O4
  • H donors: 2 H acceptors: 3 LogP: 1.82 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1C(=O)NC2=Nc3c(CN12)cc(OCCCC(=O)N(C1CCCCC1)C)cc3
  • InChi: 1S/C22H30N4O4/c1-25(16-6-3-2-4-7-16)20(28)8-5-11-30-17-9-10-18-15(12-17)13-26-19(14-27)21(29)24-22(26)23-18/h9-10,12,16,19,27H,2-8,11,13-14H2,1H3,(H,23,24,29)/t19-/m1/s1
  • InChiKey: JQNRKOGJYNZONP-LJQANCHMSA-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
Homo sapiens phosphodiesterase 3B, cGMP-inhibited 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132613 All targets in OG5_132613
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein Get druggable targets OG5_132613 All targets in OG5_132613
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132613 All targets in OG5_132613

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 family S9 non-peptidase homologue (S09 family) 0.013 0.0753 0.1647
Loa Loa (eye worm) hypothetical protein 0.0121 0.0666 0.0744
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0066 0.0168 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.013 0.0753 0.1647
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.013 0.0753 0.5
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0066 0.0168 0.0367
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0121 0.0666 0.1458
Schistosoma mansoni amidase 0.0547 0.4571 1
Brugia malayi GH02984p 0.0121 0.0666 0.0744
Echinococcus granulosus sodium:myo inositol cotransporter 0.0472 0.3885 0.8499
Loa Loa (eye worm) hypothetical protein 0.013 0.0753 0.0841
Trypanosoma cruzi amidase, putative 0.0066 0.0168 0.5
Loa Loa (eye worm) hypothetical protein 0.0547 0.4571 0.5102
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0121 0.0666 0.1458
Brugia malayi Carboxylesterase family protein 0.013 0.0753 0.0841
Onchocerca volvulus 0.013 0.0753 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0066 0.0168 0.0367
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.013 0.0753 0.0595
Echinococcus multilocularis acetylcholinesterase 0.013 0.0753 0.1647
Echinococcus multilocularis BC026374 protein (S09 family) 0.013 0.0753 0.1647
Brugia malayi Carboxylesterase family protein 0.013 0.0753 0.0841
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0547 0.4571 1
Echinococcus granulosus para nitrobenzyl esterase 0.013 0.0753 0.1647
Loa Loa (eye worm) carboxylesterase 0.013 0.0753 0.0841
Echinococcus granulosus acetylcholinesterase 0.013 0.0753 0.1647
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.1027 0.8959 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0547 0.4571 1
Brugia malayi putative amidase 0.0066 0.0168 0.0187
Brugia malayi Amidase family protein 0.0066 0.0168 0.0187
Echinococcus granulosus fatty acid amide hydrolase 1 0.0066 0.0168 0.0367
Onchocerca volvulus 0.013 0.0753 1
Loa Loa (eye worm) hypothetical protein 0.013 0.0753 0.0841
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0066 0.0168 0.0367
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0121 0.0666 0.5
Loa Loa (eye worm) hypothetical protein 0.013 0.0753 0.0841
Loa Loa (eye worm) hypothetical protein 0.013 0.0753 0.0841
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0066 0.0168 0.0367
Loa Loa (eye worm) hypothetical protein 0.013 0.0753 0.0841
Echinococcus granulosus solute carrier family 5 0.0472 0.3885 0.8499
Brugia malayi Amidase family protein 0.0066 0.0168 0.0187
Loa Loa (eye worm) hypothetical protein 0.1 0.8711 0.9723
Echinococcus multilocularis acetylcholinesterase 0.013 0.0753 0.1647
Loa Loa (eye worm) hypothetical protein 0.013 0.0753 0.0841
Schistosoma mansoni BC026374 protein (S09 family) 0.013 0.0753 0.1647
Echinococcus granulosus neuroligin 0.013 0.0753 0.1647
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0066 0.0168 0.5
Echinococcus multilocularis carboxylesterase 5A 0.013 0.0753 0.1647
Echinococcus granulosus high affinity choline transporter 1 0.0121 0.0666 0.1458
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.013 0.0753 0.1647
Echinococcus multilocularis geminin 0.0174 0.1151 0.2519
Mycobacterium ulcerans carboxylesterase, LipT 0.1141 1 1
Onchocerca volvulus 0.013 0.0753 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0547 0.4571 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0066 0.0168 0.5
Brugia malayi hypothetical protein 0.013 0.0753 0.0841
Echinococcus multilocularis high affinity choline transporter 1 0.0121 0.0666 0.1458
Brugia malayi Carboxylesterase family protein 0.013 0.0753 0.0841
Schistosoma mansoni high-affinity choline transporter 0.0121 0.0666 0.1458
Loa Loa (eye worm) amidase 0.0066 0.0168 0.0187
Schistosoma mansoni gliotactin 0.013 0.0753 0.1647
Brugia malayi Sodium:solute symporter family protein 0.0121 0.0666 0.0744
Loa Loa (eye worm) carboxylesterase 0.013 0.0753 0.0841
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0472 0.3885 0.8499
Echinococcus granulosus family S9 non peptidase ue S09 family 0.013 0.0753 0.1647
Echinococcus granulosus BC026374 protein S09 family 0.013 0.0753 0.1647
Onchocerca volvulus 0.013 0.0753 1
Schistosoma mansoni inositol transporter 0.0472 0.3885 0.8499
Trichomonas vaginalis spcc417.12 protein, putative 0.013 0.0753 0.5
Loa Loa (eye worm) hypothetical protein 0.013 0.0753 0.0841
Echinococcus multilocularis para nitrobenzyl esterase 0.013 0.0753 0.1647
Loa Loa (eye worm) amidase 0.0066 0.0168 0.0187
Brugia malayi Carboxylesterase family protein 0.013 0.0753 0.0841
Loa Loa (eye worm) hypothetical protein 0.013 0.0753 0.0841
Brugia malayi Carboxylesterase family protein 0.013 0.0753 0.0841
Echinococcus multilocularis neuroligin 0.013 0.0753 0.1647
Echinococcus granulosus geminin 0.0174 0.1151 0.2519
Schistosoma mansoni hypothetical protein 0.0174 0.1151 0.2519
Loa Loa (eye worm) hypothetical protein 0.1027 0.8959 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0472 0.3885 0.8499
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0547 0.4571 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0066 0.0168 0.5
Loa Loa (eye worm) hypothetical protein 0.013 0.0753 0.0841
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.013 0.0753 0.1647
Echinococcus multilocularis solute carrier family 5 0.0472 0.3885 0.8499
Loa Loa (eye worm) carboxylesterase 0.013 0.0753 0.0841
Echinococcus granulosus fatty acid amide hydrolase 1 0.0547 0.4571 1
Onchocerca volvulus 0.013 0.0753 1
Trypanosoma cruzi amidase, putative 0.0066 0.0168 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.013 0.0753 0.0841
Echinococcus granulosus carboxylesterase 5A 0.013 0.0753 0.1647
Schistosoma mansoni inositol transporter 0.0472 0.3885 0.8499
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0066 0.0168 0.5
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0066 0.0168 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 0.0666 0.0744
Echinococcus granulosus acetylcholinesterase 0.013 0.0753 0.1647
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0066 0.0168 0.5
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0066 0.0168 0.0367
Brugia malayi Carboxylesterase family protein 0.013 0.0753 0.0841
Schistosoma mansoni hypothetical protein 0.0174 0.1151 0.2519
Schistosoma mansoni sodium/solute symporter 0.0121 0.0666 0.1458
Echinococcus granulosus sodium:glucose cotransporter 2 0.0472 0.3885 0.8499
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0066 0.0168 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.013 0.0753 0.1647
Echinococcus granulosus sodium:glucose cotransporter 0.0472 0.3885 0.8499
Schistosoma mansoni acetylcholinesterase 0.013 0.0753 0.1647
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.013 0.0753 0.1647
Brugia malayi amidase 0.0547 0.4571 0.5102
Leishmania major hypothetical protein, conserved 0.0066 0.0168 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.013 0.0753 0.0595

Activities

Activity type Activity value Assay description Source Reference
IC25 (binding) = 72 nM In vivo inhibition of cyclic AMP phosphodiesterase from dog heart ChEMBL. 3027339
IC50 (binding) = 18.5 nM In vivo inhibition of cyclic AMP phosphodiesterase from human platelets ChEMBL. 3027339
IC50 (binding) = 18.5 nM In vivo inhibition of cyclic AMP phosphodiesterase from human platelets ChEMBL. 3027339
IC50 (functional) = 6.9 uM Inhibition of ADP-induced platelet aggregation ChEMBL. 3027339
Ratio (functional) = 373 Ratio of IC50 of inhibition of platelet aggregation to IC50 of inhibition of platelet PDE (Efficacy index) ChEMBL. 3027339
Ratio (binding) = 3.9 Selectivity index is the ratio of IC25 of dog heart PDE to IC50 of human platelet PDE ChEMBL. 3027339
Ratio (functional) = 373 Ratio of IC50 of inhibition of platelet aggregation to IC50 of inhibition of platelet PDE (Efficacy index) ChEMBL. 3027339

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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