Detailed information for compound 1068175

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.493 | Formula: C21H21FN6O3S
  • H donors: 2 H acceptors: 5 LogP: 2.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCN(CC1)C(=S)Nc1cccc(c1)F
  • InChi: 1S/C21H21FN6O3S/c1-2-26-12-16(19(30)31)17(29)15-11-23-20(25-18(15)26)27-6-8-28(9-7-27)21(32)24-14-5-3-4-13(22)10-14/h3-5,10-12H,2,6-9H2,1H3,(H,24,32)(H,30,31)
  • InChiKey: VSCKKJBGMZRABM-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 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 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 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
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
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
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
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 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 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
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
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 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
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
Schistosoma mansoni 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
Mycobacterium tuberculosis Probable oxidoreductase 0.0125 0.7701 1
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.2299 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.1209 0.1123
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0027 0.0729 0.0729
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2462 0.2462
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1662 0.6748
Plasmodium vivax glutathione reductase, putative 0.0049 0.2299 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2462 0.2462
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1662 0.6748
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0024 0.0512 0.2225
Brugia malayi T-complex protein 1, beta subunit 0.0027 0.0729 0.1459
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.1662 0.1662
Plasmodium falciparum T-complex protein 1 subunit beta 0.0027 0.0729 0.3172
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1662 0.6748
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.2462 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.2462 1
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0027 0.0729 0.2961
Schistosoma mansoni hypothetical protein 0.0087 0.4999 0.4999
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1662 0.6748
Leishmania major T-complex protein 1, beta subunit, putative 0.0027 0.0729 0.3172
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0087 0.4999 1
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.004 0.1662 0.3324
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1662 0.6748
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1209 0.4908
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0027 0.0729 0.0729
Leishmania major endonuclease G, putative 0.0024 0.0512 0.2225
Mycobacterium tuberculosis Probable dehydrogenase 0.0113 0.6806 0.8837
Echinococcus granulosus Endonuclease G 0.0024 0.0512 0.2077
Onchocerca volvulus 0.0087 0.4999 1
Trypanosoma cruzi endonuclease G, putative 0.0024 0.0512 0.2225
Trypanosoma brucei endonuclease G, putative 0.0024 0.0512 0.2225
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1209 0.4908
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.2299 0.9336
Trichomonas vaginalis chaperonin, putative 0.0027 0.0729 1
Brugia malayi T-complex protein 1, beta subunit 0.0027 0.0729 0.1459
Trypanosoma brucei trypanothione reductase 0.0049 0.2299 1
Brugia malayi Thrombospondin type 1 domain containing protein 0.0087 0.4999 1
Loa Loa (eye worm) glutathione reductase 0.0049 0.2299 0.3676
Entamoeba histolytica T-complex protein 1 beta subunit, putative 0.0027 0.0729 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.1662 0.2184
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.1662 0.1662
Giardia lamblia TCP-1 chaperonin subunit beta 0.0027 0.0729 1
Schistosoma mansoni endonuclease related 0.0024 0.0512 0.0512
Brugia malayi glutathione reductase 0.0049 0.2299 0.4598
Plasmodium falciparum glutathione reductase 0.0049 0.2299 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0024 0.0512 0.2225
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.0027 0.0729 0.3172
Echinococcus granulosus ectonucleotide 0.0034 0.1209 0.4908
Trichomonas vaginalis chaperonin-60kD, ch60, putative 0.0027 0.0729 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1662 0.6748
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0125 0.7701 1
Echinococcus multilocularis Endonuclease G 0.0024 0.0512 0.2077
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.2299 0.2985
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.2299 0.3676
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0024 0.0512 0.2225
Mycobacterium tuberculosis Probable reductase 0.0113 0.6806 0.8837
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1662 0.6748
Trypanosoma brucei endonuclease G, putative 0.0024 0.0512 0.2225
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.2299 0.9336
Plasmodium falciparum thioredoxin reductase 0.0049 0.2299 1
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.0027 0.0729 0.3172
Loa Loa (eye worm) hypothetical protein 0.004 0.1662 0.2184
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.2462 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0113 0.6806 0.8837
Brugia malayi Thioredoxin reductase 0.0049 0.2299 0.4598
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.2462 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0125 0.7701 1
Echinococcus multilocularis ectonucleotide 0.0034 0.1209 0.4908
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0113 0.6806 0.8837
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.1662 0.1662
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0125 0.7701 1
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0027 0.0729 0.0729
Leishmania major trypanothione reductase 0.0049 0.2299 1
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0024 0.0512 0.2225
Toxoplasma gondii t-complex protein beta subunit 0.0027 0.0729 0.3172
Loa Loa (eye worm) hypothetical protein 0.004 0.1662 0.2184
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1662 0.6748
Toxoplasma gondii thioredoxin reductase 0.0049 0.2299 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0113 0.6806 0.8837
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.2462 0.4925
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1662 0.6748
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.1662 0.1662
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.2299 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0113 0.6806 0.8837
Brugia malayi endonuclease G, mitochondrial precursor 0.0024 0.0512 0.1023
Trypanosoma brucei endonuclease G, putative 0.0024 0.0512 0.2225
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.2462 0.4059
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1662 0.6748
Trypanosoma cruzi endonuclease G, putative 0.0024 0.0512 0.2225
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0027 0.0729 0.2961
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2462 0.2462
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.0027 0.0729 0.3172
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1662 0.6748

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of NPP6 expressed in HEK293 cells assessed as para-nitrophenylphosphoryl choline hydrolysis ChEMBL. 20041668
Activity (binding) Inhibition of NPP7 expressed in HEK293 cells assessed as para-nitrophenylphosphoryl choline hydrolysis ChEMBL. 20041668
Activity (binding) = 40.5 % 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) = 16.1 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.