Detailed information for compound 1250675

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 650.727 | Formula: C33H26N6O5S2
  • H donors: 3 H acceptors: 5 LogP: 6.22 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Nc1ccc(c2c1cc(cc2)S(=O)(=O)C)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c2c1ccc(c2)S(=O)(=O)O)N
  • InChi: 1S/C33H26N6O5S2/c1-45(40,41)24-10-12-26-28(18-24)30(34)14-16-32(26)38-36-22-6-2-20(3-7-22)21-4-8-23(9-5-21)37-39-33-17-15-31(35)29-19-25(46(42,43)44)11-13-27(29)33/h2-19H,34-35H2,1H3,(H,42,43,44)/b38-36+,39-37+
  • InChiKey: JHDYZZFDVVWMOD-NFSGFYSESA-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 PH domain and leucine rich repeat protein phosphatase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans hypothetical protein Get druggable targets OG5_129710 All targets in OG5_129710
Entamoeba histolytica leucine rich repeat / protein phosphatase 2C domain containing protein Get druggable targets OG5_129710 All targets in OG5_129710
Candida albicans similar to S. cerevisiae CYR1 (YJL005W) adenylate cyclase Get druggable targets OG5_129710 All targets in OG5_129710
Candida albicans similar to S. cerevisiae CYR1 (YJL005W) adenylate cyclase Get druggable targets OG5_129710 All targets in OG5_129710
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129710 All targets in OG5_129710
Trichomonas vaginalis protein phosphatase 2C, putative Get druggable targets OG5_129710 All targets in OG5_129710
Trichomonas vaginalis protein phosphatase 2C delta isoform, putative Get druggable targets OG5_129710 All targets in OG5_129710
Trichomonas vaginalis protein phosphatase type 2C, putative Get druggable targets OG5_129710 All targets in OG5_129710
Candida albicans similar to S. cerevisiae CYR1 (YJL005W) adenylate cyclase Get druggable targets OG5_129710 All targets in OG5_129710
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) TAR-binding protein 0.0073 0.1897 0.482
Trichomonas vaginalis protein phosphatase 2C, putative 0.014 0.394 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0883 0.2244
Schistosoma mansoni hypothetical protein 0.0018 0.0249 0.0249
Loa Loa (eye worm) hypothetical protein 0.014 0.3935 1
Trichomonas vaginalis protein phosphatase 2C delta isoform, putative 0.014 0.394 0.5
Loa Loa (eye worm) RNA binding protein 0.0073 0.1897 0.482
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0249 0.1312
Entamoeba histolytica leucine rich repeat / protein phosphatase 2C domain containing protein 0.014 0.394 0.5
Echinococcus granulosus tar DNA binding protein 0.0073 0.1897 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.1897 0.482
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0249 0.1312
Echinococcus multilocularis tar DNA binding protein 0.0073 0.1897 1
Brugia malayi RNA binding protein 0.0073 0.1897 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.1429 0.7536
Schistosoma mansoni hypothetical protein 0.0018 0.0249 0.0249
Trichomonas vaginalis protein phosphatase type 2C, putative 0.014 0.394 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0249 0.1312
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0018 0.0249 0.1312
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1897 0.1897
Onchocerca volvulus Bile acid receptor homolog 0.001 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0249 0.1312
Schistosoma mansoni hypothetical protein 0.0039 0.0883 0.0883
Echinococcus granulosus GPCR family 2 0.0018 0.0249 0.1312
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0249 0.0632
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1897 0.1897
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.1429 0.7536
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.1897 1
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0883 0.4655
Loa Loa (eye worm) hypothetical protein 0.0018 0.0249 0.0632
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.1429 0.3632
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1897 0.1897
Brugia malayi TAR-binding protein 0.0073 0.1897 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1897 0.1897
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0249 0.1312
Loa Loa (eye worm) hypothetical protein 0.0057 0.1429 0.3632
Schistosoma mansoni hypothetical protein 0.0018 0.0249 0.0249
Schistosoma mansoni hypothetical protein 0.0018 0.0249 0.0249
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0249 0.1312
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1897 0.1897
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0 0.5
Onchocerca volvulus 0.001 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 uM Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli ChEMBL. 20836557

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.