Detailed information for compound 1726535

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 625.629 | Formula: C30H32N3O8PS
  • H donors: 4 H acceptors: 5 LogP: 2.83 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccc2c(c1)COP(=O)(O2)O)NC(=O)OCC1c2ccccc2c2c1cccc2
  • InChi: 1S/C30H32N3O8PS/c1-43-13-12-25(28(31)34)32-29(35)26(15-18-10-11-27-19(14-18)16-40-42(37,38)41-27)33-30(36)39-17-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-11,14,24-26H,12-13,15-17H2,1H3,(H2,31,34)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1
  • InChiKey: BUFBOPYQWWQEOE-UIOOFZCWSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma brucei DNA topoisomerase ii 0.1089 0.3102 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0793 0.1943 0.0788
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.136 0.4161 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0617 0.1254 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.1372 0.4208 0.4208
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0617 0.1254 0.5
Leishmania major mitochondrial DNA topoisomerase II 0.1089 0.3102 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0617 0.1254 0.5
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0617 0.1254 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1089 0.3102 1
Schistosoma mansoni DNA topoisomerase II 0.0617 0.1254 0.5
Giardia lamblia DNA topoisomerase II 0.0574 0.1086 0.5
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0617 0.1254 0.5
Brugia malayi Probable DNA topoisomerase II 0.0617 0.1254 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0899 0.236 0.236
Plasmodium vivax DNA gyrase subunit B, putative 0.1372 0.4208 0.3378
Plasmodium falciparum DNA gyrase subunit B 0.1372 0.4208 0.3378
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0617 0.1254 0.5
Trichomonas vaginalis DNA topoisomerase II, putative 0.0617 0.1254 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0617 0.1254 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0617 0.1254 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0617 0.1254 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1089 0.3102 1

Activities

Activity type Activity value Assay description Source Reference
FC (binding) = 0.91 Inhibition of recombinant 6-His-tagged SLAM associated protein SH2 domain (unknown origin) expressed in Escherichia coli BL21(DE3) binding to biotinyl-KKSLTIpYAQVQK-NH2 attached to NeutrAvidin-coated plates using p-nitrophenyl phosphate as substrate at 10 uM after 1 hr relative to control ChEMBL. 23470190
Inhibition (binding) Inhibition of recombinant 6-His-tagged SLAM associated protein SH2 domain (unknown origin) expressed in Escherichia coli BL21(DE3) binding to biotinyl-KKSLTIpYAQVQK-NH2 attached to NeutrAvidin-coated plates using p-nitrophenyl phosphate as substrate at 100 uM after 1 hr ChEMBL. 23470190

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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