Detailed information for compound 148531

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.577 | Formula: C25H35N5O3
  • H donors: 1 H acceptors: 2 LogP: 2.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC2=Nc3c(CN2C1)cc(cc3)OCCCC(=O)N1CCN(CC1)CC1CCCCC1
  • InChi: 1S/C25H35N5O3/c31-23-18-30-17-20-15-21(8-9-22(20)26-25(30)27-23)33-14-4-7-24(32)29-12-10-28(11-13-29)16-19-5-2-1-3-6-19/h8-9,15,19H,1-7,10-14,16-18H2,(H,26,27,31)
  • InChiKey: UXXHMDVOJBATJP-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
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
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
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
Loa Loa (eye worm) hypothetical protein 0.0066 0.0252 0.0393
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0007 0.0267
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0066 0.0252 1
Schistosoma mansoni glutaminase 0.0306 0.1793 1
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0066 0.0252 1
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0066 0.0252 0.5
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0066 0.0252 1
Brugia malayi hypothetical protein 0.0028 0.0007 0.001
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0066 0.0252 1
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0602 0.3693 0.5
Mycobacterium ulcerans glutaminase 0.0306 0.1793 0.158
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0066 0.0252 1
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0007 0.0267
Loa Loa (eye worm) glutaminase 2 0.0306 0.1793 0.2789
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0007 0.0267
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0602 0.3693 0.5
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1583 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1 0.6253 0.9728
Loa Loa (eye worm) hypothetical protein 0.1027 0.6428 1
Loa Loa (eye worm) glutaminase 0.0306 0.1793 0.2789
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0066 0.0252 0.1408
Trichomonas vaginalis glutaminase, putative 0.0306 0.1793 1
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0066 0.0252 1
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0066 0.0252 0.0393
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0007 0.0267
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.1027 0.6428 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0007 0.001
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0066 0.0252 0.1408
Brugia malayi glutaminase DH11.1 0.0306 0.1793 0.2789
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0007 0.0267
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0066 0.0252 1
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0066 0.0252 1
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1583 1 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0007 0.0267
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0007 0.0267
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1583 1 1
Leishmania major hypothetical protein, conserved 0.0028 0.0007 0.0267
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0066 0.0252 1
Onchocerca volvulus 0.0066 0.0252 0.5
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0066 0.0252 0.1408
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0066 0.0252 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 7.23 uM Inhibition of ADP-induced aggregation of human platelets ChEMBL. 1321911
EC50 (functional) = 7.23 uM Inhibition of ADP-induced aggregation of human platelets ChEMBL. 1321911
IC50 (binding) = 6 nM Inhibition of human platelet c-AMP phosphodiesterase PDE 3 ChEMBL. 1321911
IC50 (binding) = 6 nM Inhibition of human platelet c-AMP phosphodiesterase PDE 3 ChEMBL. 1321911
S > 5 mg ml-1 Aqueous solubility ChEMBL. 1321911

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 1321911

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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