Detailed information for compound 1147052

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.619 | Formula: C30H29NO6S
  • H donors: 1 H acceptors: 4 LogP: 6.51 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OCc1ccc(cc1)C(=O)O)/C=C/1\SC(=O)N(C1=O)Cc1ccc(cc1)C(C)(C)C
  • InChi: 1S/C30H29NO6S/c1-30(2,3)23-12-7-19(8-13-23)17-31-27(32)26(38-29(31)35)16-21-9-14-24(25(15-21)36-4)37-18-20-5-10-22(11-6-20)28(33)34/h5-16H,17-18H2,1-4H3,(H,33,34)/b26-16-
  • InChiKey: ABGXPXJMRRMUKP-QQXSKIMKSA-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
Loa Loa (eye worm) hypothetical 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
Onchocerca volvulus Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus multilocularis ectonucleotide 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
Schistosoma japonicum Ectonucleotide pyrophosphatase/phosphodiesterase family member 5 precursor, putative Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide 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
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
Candida albicans similar to human plasma membrane glycoprotein PCI Get druggable targets OG5_127260 All targets in OG5_127260
Onchocerca volvulus 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
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 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
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 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
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
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 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
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 0.0036 0.0748 0.0748
Entamoeba histolytica hypothetical protein 0.0036 0.0781 0.5
Echinococcus multilocularis Endonuclease G 0.0024 0.0353 0.0294
Schistosoma mansoni endonuclease related 0.0024 0.0353 0.0299
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0434 0.0434
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0748 0.5
Onchocerca volvulus 0.0048 0.1198 0.358
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0748 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1275 0.1275
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0748 0.0691
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0921 0.0865
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0748 0.5
Brugia malayi intermediate filament protein 0.0027 0.0434 0.0434
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.3752 0.3752
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0748 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0921 0.0921
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0921 0.0865
Toxoplasma gondii ABC1 family protein 0.0036 0.0748 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0921 0.0865
Brugia malayi endonuclease G, mitochondrial precursor 0.0024 0.0353 0.0353
Loa Loa (eye worm) hypothetical protein 0.0036 0.0748 0.0748
Echinococcus multilocularis polycomb protein SCMH1 0.0048 0.1198 0.1144
Onchocerca volvulus 0.0036 0.0748 0.1468
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0921 0.0865
Loa Loa (eye worm) hypothetical protein 0.0036 0.0748 0.0748
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.7476 1
Onchocerca volvulus 0.0087 0.2568 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0748 0.0748
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0781 0.0724
Entamoeba histolytica hypothetical protein 0.0036 0.0781 0.5
Brugia malayi beta-lactamase family protein 0.0036 0.0748 0.0748
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0061 0.0061
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.1198 0.1164
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0748 0.0748
Mycobacterium leprae Probable lipase LipE 0.0036 0.0748 0.5
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0055 0.1433 0.1433
Onchocerca volvulus 0.0036 0.0748 0.1468
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0921 0.0865
Schistosoma mansoni lamin 0.0027 0.0434 0.0382
Entamoeba histolytica hypothetical protein 0.0036 0.0781 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0061 0.0061
Echinococcus granulosus SAM and MBT domain containing protein 0.0048 0.1198 0.1144
Echinococcus multilocularis ectonucleotide 0.0034 0.0697 0.064
Schistosoma mansoni hypothetical protein 0.0172 0.5535 0.5605
Echinococcus multilocularis lamin dm0 0.0027 0.0434 0.0376
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0748 0.0703
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0713 0.0713
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.1198 0.1164
Loa Loa (eye worm) hypothetical protein 0.0036 0.0748 0.0748
Schistosoma mansoni hypothetical protein 0.0172 0.5535 0.5605
Schistosoma mansoni intermediate filament proteins 0.0027 0.0434 0.0382
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0748 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0781 0.0737
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0921 0.088
Brugia malayi beta-lactamase 0.0036 0.0748 0.0748
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0748 0.0748
Echinococcus granulosus geminin 0.0172 0.5535 0.5508
Onchocerca volvulus 0.0036 0.0748 0.1468
Echinococcus multilocularis musashi 0.0027 0.0434 0.0376
Schistosoma mansoni hypothetical protein 0.0036 0.0781 0.0737
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0748 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.3752 0.3752
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0055 0.1433 0.1381
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1275 0.1275
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0781 0.0724
Loa Loa (eye worm) hypothetical protein 0.004 0.0921 0.0921
Mycobacterium ulcerans beta-lactamase 0.0036 0.0748 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0781 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0061 0.0061
Echinococcus multilocularis SAM and MBT domain containing protein 0.0048 0.1198 0.1144
Loa Loa (eye worm) hypothetical protein 0.0299 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0748 0.0691
Echinococcus granulosus polycomb protein SCMH1 0.0048 0.1198 0.1144
Loa Loa (eye worm) MBCTL1 0.0055 0.1433 0.1433
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1275 0.1275
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0748 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0921 0.088
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0748 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0921 0.0865
Brugia malayi hypothetical protein 0.0036 0.0781 0.0781
Brugia malayi mbt repeat family protein 0.0048 0.1198 0.1198
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0048 0.1198 0.1164
Loa Loa (eye worm) hypothetical protein 0.0299 1 1
Brugia malayi MH2 domain containing protein 0.0121 0.3752 0.3752
Trichomonas vaginalis esterase, putative 0.0036 0.0748 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0191 0.6195 0.6171
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0697 0.064
Echinococcus granulosus intermediate filament protein 0.0027 0.0434 0.0376
Loa Loa (eye worm) hypothetical protein 0.0034 0.0697 0.0697
Echinococcus granulosus muscleblind protein 0.0299 1 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0921 0.088
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0191 0.6195 0.6171
Echinococcus multilocularis muscleblind protein 1 0.0299 1 1
Echinococcus granulosus ectonucleotide 0.0034 0.0697 0.064
Loa Loa (eye worm) hypothetical protein 0.0027 0.0434 0.0434
Loa Loa (eye worm) hypothetical protein 0.0036 0.0748 0.0748
Echinococcus granulosus histone acetyltransferase MYST2 0.0055 0.1433 0.1381
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0921 0.0865
Brugia malayi Thrombospondin type 1 domain containing protein 0.0087 0.2568 0.2568
Echinococcus multilocularis geminin 0.0172 0.5535 0.5508
Echinococcus multilocularis histone acetyltransferase MYST2 0.0055 0.1433 0.1381
Loa Loa (eye worm) hypothetical protein 0.0026 0.0417 0.0417
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0748 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0921 0.0865
Echinococcus granulosus lamin 0.0027 0.0434 0.0376
Brugia malayi beta-lactamase family protein 0.0036 0.0748 0.0748
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0087 0.2568 0.2568
Loa Loa (eye worm) hypothetical protein 0.0055 0.1433 0.1433
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0055 0.1433 0.1381
Loa Loa (eye worm) hypothetical protein 0.0016 0.0061 0.0061
Loa Loa (eye worm) hypothetical protein 0.0048 0.1198 0.1198
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0048 0.1198 0.358
Mycobacterium ulcerans lipase LipD 0.0036 0.0748 0.5
Echinococcus multilocularis muscleblind protein 0.0299 1 1
Onchocerca volvulus 0.004 0.0921 0.228
Onchocerca volvulus 0.004 0.0921 0.228
Schistosoma mansoni hypothetical protein 0.0087 0.2568 0.2567
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0748 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0055 0.1433 0.1405
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0921 0.0865
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.004 0.0921 0.0921
Loa Loa (eye worm) hypothetical protein 0.004 0.0921 0.0921
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.0921 0.088
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0921 0.0865
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.0921 0.0865
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0434 0.0434
Echinococcus granulosus Endonuclease G 0.0024 0.0353 0.0294
Schistosoma mansoni hypothetical protein 0.0294 0.9828 1
Schistosoma mansoni lamin 0.0027 0.0434 0.0382
Echinococcus multilocularis lamin 0.0027 0.0434 0.0376
Brugia malayi mbt repeat family protein 0.0048 0.1198 0.1198
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0697 0.064
Loa Loa (eye worm) beta-lactamase 0.0036 0.0748 0.0748
Echinococcus granulosus lamin dm0 0.0027 0.0434 0.0376
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0434 0.0434
Mycobacterium ulcerans hypothetical protein 0.0036 0.0748 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0748 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0748 0.0703
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0748 0.5
Loa Loa (eye worm) mbt repeat family protein 0.0048 0.1198 0.1198
Leishmania major hypothetical protein, conserved 0.0036 0.0748 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.1275 0.1275
Loa Loa (eye worm) hypothetical protein 0.0035 0.0713 0.0713
Schistosoma mansoni hypothetical protein 0.0035 0.0713 0.0668

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 27 % Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as residual enzyme activity by lysophosphatidulcholine release assay ChEMBL. 20536182
IC50 (binding) = 13.6 uM Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release ChEMBL. 20536182
IC50 (binding) = 18.2 uM Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate ChEMBL. 20536182
Inhibition (binding) = 33 % Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as residual activity using bisP-nitrophenyl phosphate as a substrate ChEMBL. 20536182

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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