Detailed information for compound 1069257

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.529 | Formula: C22H24N6O4S
  • H donors: 2 H acceptors: 5 LogP: 2.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)NC(=S)N1CCN(CC1)c1ncc2c(n1)n(CC)cc(c2=O)C(=O)O
  • InChi: 1S/C22H24N6O4S/c1-3-26-13-17(20(30)31)18(29)16-12-23-21(25-19(16)26)27-7-9-28(10-8-27)22(33)24-14-5-4-6-15(11-14)32-2/h4-6,11-13H,3,7-10H2,1-2H3,(H,24,33)(H,30,31)
  • InChiKey: MCNCMGBOIQUDDP-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 ectonucleotide pyrophosphatase/phosphodiesterase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma japonicum Ectonucleotide pyrophosphatase/phosphodiesterase family member 5 precursor, putative Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma japonicum ko:K01175 ENPP5, LOC481824; ectonucleotide pyrophosphatase/phosphodiesterase 5 (putative function) [EC:3.1.-.-], putative Get druggable targets OG5_127260 All targets in OG5_127260
Onchocerca volvulus Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127260 All targets in OG5_127260
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma japonicum Ectonucleotide pyrophosphatase/phosphodiesterase family member 5 precursor, putative Get druggable targets OG5_127260 All targets in OG5_127260
Onchocerca volvulus Get druggable targets OG5_127260 All targets in OG5_127260
Candida albicans similar to human plasma membrane glycoprotein PCI Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide Get druggable targets OG5_127260 All targets in OG5_127260
Candida albicans similar to human plasma membrane glycoprotein PCI Get druggable targets OG5_127260 All targets in OG5_127260
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide Get druggable targets OG5_127260 All targets in OG5_127260

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
Mycobacterium ulcerans lipase LipD 0.0038 0.0198 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0303 0.045
Loa Loa (eye worm) hypothetical protein 0.004 0.0303 0.1195
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0198 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.1714 1
Onchocerca volvulus 0.004 0.0303 0.045
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.004 0.0303 0.045
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.007 0.1714 1
Mycobacterium leprae Probable lipase LipE 0.0038 0.0198 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0303 0.1195
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0198 0.1153
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0198 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0303 0.1766
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0303 0.1766
Mycobacterium ulcerans beta-lactamase 0.0038 0.0198 0.5
Brugia malayi Thrombospondin type 1 domain containing protein 0.0087 0.2532 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0303 0.1766
Loa Loa (eye worm) hypothetical protein 0.0038 0.0198 0.078
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0303 0.045
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0303 0.045
Mycobacterium ulcerans hypothetical protein 0.0038 0.0198 0.5
Schistosoma mansoni hypothetical protein 0.0087 0.2532 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0198 0.078
Loa Loa (eye worm) hypothetical protein 0.0038 0.0198 0.078
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0087 0.2532 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0198 0.5
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.007 0.1714 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.007 0.1714 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0198 0.078
Onchocerca volvulus 0.0087 0.2532 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0198 0.1153
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0303 0.1766
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0198 0.5
Echinococcus granulosus transcription factor Dp 1 0.0041 0.0309 0.1803
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0198 0.078
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.1714 1
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0198 0.5
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.0309 0.1803
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.007 0.1714 1
Loa Loa (eye worm) beta-lactamase 0.0038 0.0198 0.078
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.007 0.1714 0.6494
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0303 0.1766
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0303 0.1766
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.007 0.1714 0.6768
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0198 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0303 0.1766
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0303 0.1766
Loa Loa (eye worm) hypothetical protein 0.0038 0.0198 0.078
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0303 0.1766
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0198 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0198 0.078
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.1714 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0303 0.1766
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0198 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0303 0.045
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0198 0.5
Onchocerca volvulus 0.004 0.0303 0.045
Trichomonas vaginalis esterase, putative 0.0038 0.0198 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0303 0.1195
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.007 0.1714 0.6494
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0303 0.1766
Toxoplasma gondii ABC1 family protein 0.0038 0.0198 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of NPP7 expressed in HEK293 cells assessed as para-nitrophenylphosphoryl choline hydrolysis ChEMBL. 20041668
Activity (binding) Inhibition of NPP6 expressed in HEK293 cells assessed as para-nitrophenylphosphoryl choline hydrolysis ChEMBL. 20041668
Activity (binding) = 40.9 % Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as FS3 substrate hydrolysis at 10 uM by FRET assay ChEMBL. 20041668
IC50 (binding) = 17.7 microM Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay ChEMBL. 20041668

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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