Detailed information for compound 2132339

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 588.243 | Formula: C30H33FN8O2S
  • H donors: 1 H acceptors: 5 LogP: 4.77 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nc2n(c1N(c1sc(c(n1)c1ccc(cc1)F)C#N)C)cc(cc2C)N1CCN(CC1)CC(=O)N1CC(C1)O
  • InChi: InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
  • InChiKey: REQQVBGILUTQNN-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
Mus musculus ectonucleotide pyrophosphatase/phosphodiesterase 2 References
Homo sapiens ectonucleotide pyrophosphatase/phosphodiesterase 2 References
Rattus norvegicus Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 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 Get druggable targets OG5_127260 All targets in OG5_127260
Echinococcus granulosus ectonucleotide 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
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
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
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
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
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
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
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
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 japonicum Ectonucleotide pyrophosphatase/phosphodiesterase family member 5 precursor, 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 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 0.0121 0.1195 0.1195
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0121 0.1195 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0121 0.1195 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.1195 0.1195
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0121 0.1195 1
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0262 1 1
Schistosoma mansoni hypothetical protein 0.0262 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0121 0.1195 1
Onchocerca volvulus 0.0262 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0121 0.1195 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0121 0.1195 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0121 0.1195 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0121 0.1195 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0121 0.1195 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0121 0.1195 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.1195 0.1195
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0121 0.1195 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.01 nM Inhibition of human ATX using FS3 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay ChEMBL. 26745766
IC50 (binding) > 100 nM Inhibition of human ATX using lysophosphatidylcholine as substrate preincubated with enzyme followed by substrate addition measured after 30 mins by luminescence assay ChEMBL. 26745766
IC50 (binding) = 100 nM Inhibition of ATX in human plasma assessed as inhibition of LPA production after 2 hrs by LC-MS/MS analysis ChEMBL. 26745766
IC50 (binding) = 131 nM Inhibition of recombinant human ATX using lysophosphatidylcholine as substrate by choline release assay ChEMBL. 26745766
IC50 (binding) = 224 nM Inhibition of recombinant mouse ATX using lysophosphatidylcholine as substrate by choline release assay ChEMBL. 26745766
IC50 (binding) >= 500 nM Inhibition of ATX in rat plasma assessed as inhibition of LPA production after 2 hrs by LC-MS/MS analysis ChEMBL. 26745766
IC50 (binding) >= 500 nM Inhibition of ATX in mouse plasma assessed as inhibition of LPA production after 2 hrs by LC-MS/MS analysis ChEMBL. 26745766
Inhibition (binding) = 90 % Inhibition of ATX in human plasma assessed as inhibition of LPA 18:2 production after 2 hrs by LC-MS/MS analysis relative to control ChEMBL. 26745766
T1/2 (ADMET) = 5 hr Half life in human ChEMBL. 26745766

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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