Detailed information for compound 1128762

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 980.926 | Formula: C40H28N4O18S4
  • H donors: 10 H acceptors: 18 LogP: 2.4 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC1=C(Nc2ccc(cc2)C(=O)Nc2ccc3c(c2)c(cc(c3)S(=O)(=O)O)S(=O)(=O)O)C(=O)C(=C(C1=O)Nc1ccc(cc1)C(=O)Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)O
  • InChi: 1S/C40H28N4O18S4/c45-35-33(41-23-7-1-19(2-8-23)39(49)43-25-11-5-21-13-27(63(51,52)53)17-31(29(21)15-25)65(57,58)59)36(46)38(48)34(37(35)47)42-24-9-3-20(4-10-24)40(50)44-26-12-6-22-14-28(64(54,55)56)18-32(30(22)16-26)66(60,61)62/h1-18,41-42,45,48H,(H,43,49)(H,44,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
  • InChiKey: JWNQXDAUKNXZSW-UHFFFAOYSA-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 ectonucleotide pyrophosphatase/phosphodiesterase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 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
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 granulosus 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
Loa Loa (eye worm) hypothetical protein 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 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
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
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
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
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
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
Onchocerca volvulus 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 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
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) beta-LACTamase domain containing family member 0.0039 0.0862 0.2573
Echinococcus multilocularis geminin 0.0169 0.6607 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0944 0.1428
Echinococcus multilocularis ectonucleotide 0.0034 0.0664 0.1005
Leishmania major hypothetical protein, conserved 0.0039 0.0862 1
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0862 0.0862
Loa Loa (eye worm) hypothetical protein 0.0039 0.0862 0.2573
Loa Loa (eye worm) hypothetical protein 0.004 0.0944 0.2818
Mycobacterium tuberculosis Conserved protein 0.0039 0.0862 0.0862
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0944 0.1428
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0862 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0944 0.1428
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0862 0.1304
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0862 0.2573
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0944 0.1428
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0862 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.3349 0.5069
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0944 0.1428
Loa Loa (eye worm) beta-lactamase 0.0039 0.0862 0.2573
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0862 0.1304
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.3349 0.5069
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0862 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0862 0.2573
Schistosoma mansoni endonuclease related 0.0024 0.0234 0.0354
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0862 1
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0862 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.3349 0.5069
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0664 0.1005
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0862 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Trypanosoma cruzi endonuclease G, putative 0.0024 0.0234 0.2714
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.3349 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0664 0.1983
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0944 0.1428
Loa Loa (eye worm) hypothetical protein 0.0039 0.0862 0.2573
Mycobacterium tuberculosis Conserved protein 0.0039 0.0862 0.0862
Toxoplasma gondii ABC1 family protein 0.0039 0.0862 1
Onchocerca volvulus 0.004 0.0944 0.0383
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0944 0.1428
Onchocerca volvulus 0.0087 0.3003 1
Trypanosoma brucei endonuclease G, putative 0.0024 0.0234 0.2714
Trypanosoma brucei endonuclease G, putative 0.0024 0.0234 0.2714
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0862 1
Brugia malayi beta-lactamase family protein 0.0039 0.0862 0.2573
Leishmania major endonuclease G, putative 0.0024 0.0234 0.2714
Brugia malayi beta-lactamase 0.0039 0.0862 0.2573
Mycobacterium ulcerans lipase LipD 0.0039 0.0862 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0944 0.2818
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0862 0.0862
Mycobacterium leprae Probable lipase LipE 0.0039 0.0862 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0862 0.0862
Echinococcus granulosus ectonucleotide 0.0034 0.0664 0.1005
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0944 0.1428
Trypanosoma cruzi endonuclease G, putative 0.0024 0.0234 0.2714
Loa Loa (eye worm) hypothetical protein 0.004 0.0944 0.2818
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.004 0.0944 0.2818
Schistosoma mansoni hypothetical protein 0.0169 0.6607 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0862 0.2573
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0862 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.3349 0.5069
Trichomonas vaginalis esterase, putative 0.0039 0.0862 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0944 0.1428
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0024 0.0234 0.2714
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0664 0.1005
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0862 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0944 0.1428
Trypanosoma brucei endonuclease G, putative 0.0024 0.0234 0.2714
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0087 0.3003 0.8968
Echinococcus multilocularis Endonuclease G 0.0024 0.0234 0.0354
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.3349 0.5069
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0862 0.0862
Schistosoma mansoni hypothetical protein 0.0087 0.3003 0.4546
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0944 0.1428
Schistosoma mansoni hypothetical protein 0.0169 0.6607 1
Mycobacterium ulcerans beta-lactamase 0.0039 0.0862 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.3349 1
Echinococcus granulosus geminin 0.0169 0.6607 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0862 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0862 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0862 0.2573
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0944 0.1428
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0862 0.0862
Mycobacterium ulcerans hypothetical protein 0.0039 0.0862 1
Brugia malayi beta-lactamase family protein 0.0039 0.0862 0.2573
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0024 0.0234 0.2714
Brugia malayi Thrombospondin type 1 domain containing protein 0.0087 0.3003 0.8968
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0862 0.0862
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.3349 0.5069
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0944 0.1428
Echinococcus granulosus Endonuclease G 0.0024 0.0234 0.0354
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0024 0.0234 0.2714
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0862 0.1304
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.3349 0.5069
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0944 0.1428
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0862 0.0862
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0944 0.1428
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Brugia malayi endonuclease G, mitochondrial precursor 0.0024 0.0234 0.0698
Onchocerca volvulus 0.004 0.0944 0.0383
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0862 0.2573
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0024 0.0234 0.2714
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0862 1
Mycobacterium tuberculosis Conserved protein 0.0039 0.0862 0.0862
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0862 0.1304

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.805 uM Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis ChEMBL. 20349977
Inhibition (binding) = -4 % Inhibition of human recombinant C-terminal FLAG-tagged NPP6 expressed in baculovirus-infected Sf9 cells assessed as pNPPC hydrolysis at 10 uM relative to control ChEMBL. 20349977
Inhibition (binding) = 17.994 % Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 30 uM ChEMBL. 20349977
Inhibition (binding) = 20 % Inhibition of human recombinant C-terminal FLAG-tagged NPP7 expressed in baculovirus-infected Sf9 cells assessed as pNPPC hydrolysis at 10 uM relative to control ChEMBL. 20349977
Inhibition (binding) = 26.102 % Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 10 uM ChEMBL. 20349977
Inhibition (binding) = 36.842 % Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 3 uM ChEMBL. 20349977
Inhibition (binding) = 52.56 % Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 1 uM ChEMBL. 20349977
Inhibition (binding) = 71.977 % Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 0.3 uM ChEMBL. 20349977
Inhibition (binding) = 73 % Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 10 uM relative to control ChEMBL. 20349977
Inhibition (binding) = 88.407 % Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 0.1 uM ChEMBL. 20349977
Inhibition (binding) = 93.528 % Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 0.03 uM ChEMBL. 20349977
Inhibition (binding) = 96.373 % Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 0.01 uM ChEMBL. 20349977
Inhibition (binding) = 97.226 % Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 0.003 uM ChEMBL. 20349977
Ki (binding) = 1.14 uM Competitive inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis by Michaelis-Menten method ChEMBL. 20349977

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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