Detailed information for compound 183280

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.604 | Formula: C26H40N2O8
  • H donors: 1 H acceptors: 5 LogP: 8.34 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@@H](C1=O)CC(=O)OC(=[N+]=[N-])C(=O)OCC
  • InChi: 1S/C26H40N2O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(29)22-23(31)20(35-25(22)32)18-21(30)36-24(28-27)26(33)34-4-2/h20,32H,3-18H2,1-2H3/t20-/m1/s1
  • InChiKey: WBSGCEPLUNXMPU-HXUWFJFHSA-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 cell division cycle 25B Starlite/ChEMBL References
Homo sapiens dual specificity phosphatase 3 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_127845 All targets in OG5_127845
Candida albicans similar to A.nidulans mitotic inducer phosphatase NIMT/CDC25 and to S. cerevisiae MIH1 (YMR036C) Get druggable targets OG5_127845 All targets in OG5_127845
Entamoeba histolytica rodhanase-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845
Schistosoma japonicum ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative Get druggable targets OG5_127845 All targets in OG5_127845
Entamoeba histolytica rodhanase-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845
Onchocerca volvulus Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative Get druggable targets OG5_127845 All targets in OG5_127845
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127845 All targets in OG5_127845
Onchocerca volvulus Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative Get druggable targets OG5_127845 All targets in OG5_127845
Entamoeba histolytica dual specificity protein phosphatase, putative Get druggable targets OG5_134995 All targets in OG5_134995
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127845 All targets in OG5_127845
Echinococcus granulosus m phase inducer phosphatasecdc25 Get druggable targets OG5_127845 All targets in OG5_127845
Onchocerca volvulus Get druggable targets OG5_127845 All targets in OG5_127845
Entamoeba histolytica rodhanase-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845
Schistosoma mansoni m-phase inducer phosphatase(cdc25) Get druggable targets OG5_127845 All targets in OG5_127845
Brugia malayi Rhodanese-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative Get druggable targets OG5_127845 All targets in OG5_127845
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis m-phase inducer phosphatase, putative Get druggable targets OG5_127845 All targets in OG5_127845
Candida albicans almost identical to C terminus of CaP19.3071, which is similar to A.nidulans mitotic inducer phosphatase NIMT/CDC25 and to S. ce Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis m-phase inducer phosphatase, putative Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis cdc25c, putative Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis cdc25b, putative Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis pps1 dual specificty phosphatase, putative Get druggable targets OG5_134995 All targets in OG5_134995
Echinococcus multilocularis m phase inducer phosphatase(cdc25) Get druggable targets OG5_127845 All targets in OG5_127845
Brugia malayi Rhodanese-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis cdc25b, putative Get druggable targets OG5_127845 All targets in OG5_127845
Onchocerca volvulus Get druggable targets OG5_127845 All targets in OG5_127845

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei kinetoplastid-specific dual specificity phosphatase, putative dual specificity phosphatase 3 185 aa 182 aa 25.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0068 0.0358 1
Echinococcus granulosus macrophage expressed protein 0.0226 0.2761 0.8079
Onchocerca volvulus 0.0068 0.0358 1
Onchocerca volvulus 0.0068 0.0358 1
Onchocerca volvulus 0.0068 0.0358 1
Brugia malayi Rhodanese-like domain containing protein 0.0068 0.0358 1
Plasmodium falciparum LCCL domain-containing protein 0.0045 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.0358 1
Echinococcus multilocularis macrophage expressed protein 0.0226 0.2761 0.8079
Loa Loa (eye worm) hypothetical protein 0.0068 0.0358 1
Schistosoma mansoni lipoxygenase 0.0188 0.2183 0.6387
Brugia malayi Rhodanese-like domain containing protein 0.0068 0.0358 1
Schistosoma mansoni m-phase inducer phosphatase(cdc25) 0.0068 0.0358 0.1046
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0269 0.3417 1
Trichomonas vaginalis pps1 dual specificty phosphatase, putative 0.07 1 1
Schistosoma mansoni hypothetical protein 0.0226 0.2761 0.8079
Echinococcus granulosus m phase inducer phosphatasecdc25 0.0068 0.0358 0.1046
Plasmodium vivax multidomain scavenger receptor, putative 0.0045 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.0276 0.772
Echinococcus multilocularis m phase inducer phosphatase(cdc25) 0.0068 0.0358 0.1046
Schistosoma mansoni lipoxygenase 0.0269 0.3417 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0269 0.3417 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0276 0.772

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 uM Inhibitory activity against cell division cycle 25B ChEMBL. 11563920
IC50 (binding) = 0.4 uM Inhibitory activity against cell division cycle 25B ChEMBL. 11563920
IC50 (binding) = 12.4 uM Inhibitory activity against vaccinia VH1-related phosphatase(VHR) ChEMBL. 11563920
IC50 (binding) = 12.4 uM Inhibitory activity against vaccinia VH1-related phosphatase(VHR) ChEMBL. 11563920
IC50 (binding) > 100 uM Inhibitory activity against PTP-S2 phosphatase ChEMBL. 11563920

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.