Detailed information for compound 1832283

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.424 | Formula: C18H19N3O7S
  • H donors: 3 H acceptors: 4 LogP: 0.85 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)NC(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)[nH]2
  • InChi: 1S/C18H19N3O7S/c1-26-14-6-3-11(9-16(14)27-2)20-17(22)7-8-19-29(24,25)12-4-5-13-15(10-12)28-18(23)21-13/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,22)(H,21,23)
  • InChiKey: JIEHGUOAFNCSTK-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
Mus musculus alkaline phosphatase 3, intestine, not Mn requiring Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma japonicum ko:K01077 alkaline phosphatase [EC3.1.3.1], putative Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis intestinal type alkaline phosphatase 1 Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma mansoni hypothetical protein Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus intestinal type alkaline phosphatase 1 Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans vacuolar alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus intestinal type alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis intestinal type alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans vacuolar alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma japonicum Alkaline phosphatase, tissue-nonspecific isozyme precursor, putative Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma mansoni alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus alkaline phosphatase intestinal gene 2 Get druggable targets OG5_126976 All targets in OG5_126976

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
Schistosoma mansoni clathrin coat associated protein ap-50 0.0108 0.0956 0.0893
Schistosoma mansoni alkaline phosphatase 0.0196 0.2235 0.218
Plasmodium vivax ubiquitin activating enzyme, putative 0.0077 0.051 0.1843
Schistosoma mansoni clathrin coat associated protein ap-50 0.0108 0.0956 0.0893
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0067 0.0379 0.0535
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0196 0.2235 0.1929
Entamoeba histolytica ubiquitin-activating enzyme E1 1, putative 0.013 0.1274 0.1274
Trichomonas vaginalis ubiquitin-activating enzyme E1 X, putative 0.0069 0.04 0.0565
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0233 0.2768 1
Brugia malayi ube1-prov protein 0.0162 0.1738 0.1412
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0162 0.1738 0.1738
Echinococcus multilocularis alkaline phosphatase 0.0196 0.2235 0.1929
Loa Loa (eye worm) hypothetical protein 0.0067 0.0379 0.0379
Schistosoma mansoni sumo-1-activating enzyme E1a 0.0077 0.051 0.0444
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0196 0.2235 0.1929
Schistosoma mansoni ubiquitin-activating enzyme E1 0.0134 0.1338 0.1277
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0196 0.2235 0.1929
Entamoeba histolytica ThiF family protein 0.0067 0.0379 0.0379
Echinococcus granulosus ubiquitin modifier activating enzyme 1 0.0162 0.1738 0.1412
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0095 0.0781 0.1686
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.013 0.1274 0.18
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0073 0.0463 0.0354
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0065 0.034 0.0481
Toxoplasma gondii ThiF family protein 0.0067 0.0379 0.0379
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0533 0.708 1
Giardia lamblia Ubiquitin-conjugating enzyme E1 0.0095 0.0781 0.5
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.013 0.1274 0.18
Trypanosoma cruzi NEDD8-activating enzyme E1 regulatory subunit, putative 0.0067 0.0379 0.0277
Schistosoma mansoni hypothetical protein 0.0102 0.0876 0.0812
Echinococcus multilocularis ubiquitin modifier activating enzyme 1 0.0162 0.1738 0.1412
Plasmodium falciparum NEDD8-activating enzyme E1 catalytic subunit, putative 0.0233 0.2768 1
Leishmania major ubiquitin-activating enzyme e1, putative 0.0095 0.0781 0.1686
Echinococcus granulosus ubiquitin modifier activating enzyme 6 0.0162 0.1738 0.1412
Plasmodium falciparum SUMO-activating enzyme subunit 1 0.0077 0.051 0.1843
Echinococcus multilocularis SUMO activating enzyme subunit 1 0.0077 0.051 0.0137
Plasmodium falciparum ubiquitin-activating enzyme E1 0.0162 0.1738 0.6278
Loa Loa (eye worm) ube1-prov protein 0.0162 0.1738 0.1738
Toxoplasma gondii hypothetical protein 0.0077 0.051 0.051
Trypanosoma cruzi ubiquitin-activating enzyme E1, putative 0.0095 0.0781 0.1916
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0233 0.2768 1
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0196 0.2235 0.1929
Brugia malayi ThiF family protein 0.0077 0.051 0.0137
Echinococcus multilocularis ubiquitin modifier activating enzyme 6 0.0162 0.1738 0.1412
Trypanosoma cruzi ubiquitin-activating enzyme E1, putative 0.0095 0.0781 0.1916
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0196 0.2235 0.1929
Echinococcus granulosus SUMO activating enzyme subunit 1 0.0077 0.051 0.0137
Trypanosoma brucei NEDD8 activating enzyme subunit, putative 0.0233 0.2768 1
Echinococcus granulosus alkaline phosphatase 0.0196 0.2235 0.1929
Schistosoma mansoni alkaline phosphatase 0.0196 0.2235 0.218
Leishmania major ubiquitin-activating enzyme e1, putative 0.0073 0.0463 0.0354
Echinococcus granulosus intestinal type alkaline phosphatase 0.0196 0.2235 0.1929
Loa Loa (eye worm) hypothetical protein 0.0077 0.051 0.051
Trichomonas vaginalis ubiquitin-activating enzyme E1c, putative 0.013 0.1274 0.18
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0067 0.0379 0.0535
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0242 0.2895 0.5
Leishmania major ubiquitin activating enzyme, putative 0.0233 0.2768 1
Schistosoma mansoni app binding protein 0.0067 0.0379 0.0311
Trichomonas vaginalis molybdopterin biosynthesis moeb protein, putative 0.0233 0.2768 0.3909
Plasmodium vivax ubiquitin-activating enzyme E1C, putative 0.0233 0.2768 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.53 uM Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay ChEMBL. 24412070
IC50 (binding) = 37 uM Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay ChEMBL. 24412070
IC50 (binding) > 100 uM Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay ChEMBL. 24412070

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.