Detailed information for compound 1677962

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 707.88 | Formula: C34H50N3O7PS2
  • H donors: 2 H acceptors: 4 LogP: 7.55 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC(P(=O)(Oc1ccc(cc1)SC)Oc1ccc(cc1)SC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
  • InChi: 1S/C34H50N3O7PS2/c1-9-10-13-29(45(41,43-24-14-18-26(46-7)19-15-24)44-25-16-20-27(47-8)21-17-25)35-31(38)28-12-11-22-37(28)32(39)30(23(2)3)36-33(40)42-34(4,5)6/h14-21,23,28-30H,9-13,22H2,1-8H3,(H,35,38)(H,36,40)/t28-,29?,30-/m0/s1
  • InChiKey: CHOAUNYAOOPPMZ-ZLZIOLORSA-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
Schistosoma mansoni jumonji/arid domain-containing protein 0.0106 0.0735 0.064
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0591 0.5924 1
Brugia malayi jmjC domain containing protein 0.0155 0.1268 0.1139
Schistosoma mansoni myelin transcription factor 1 myt1 0.0109 0.0769 0.0674
Loa Loa (eye worm) jmjC domain-containing protein 0.0155 0.1268 0.1139
Brugia malayi mbt repeat family protein 0.0518 0.5147 1
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0129 0.0991 0.1527
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0518 0.5147 1
Echinococcus multilocularis chromobox protein 2 0.0223 0.1996 0.3253
Schistosoma mansoni hypothetical protein 0.0371 0.3573 0.3507
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0129 0.0991 0.1527
Brugia malayi mbt repeat family protein 0.0314 0.2959 0.5001
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0371 0.3573 0.5962
Schistosoma mansoni sex comb on midleg homolog 0.0301 0.2828 0.2754
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0109 0.0769 0.1147
Echinococcus multilocularis polycomb protein SCMH1 0.0301 0.2828 0.4682
Echinococcus granulosus SAM and MBT domain containing protein 0.0436 0.4271 0.7161
Loa Loa (eye worm) hypothetical protein 0.0518 0.5147 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0436 0.4271 0.4212
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0591 0.5924 1
Loa Loa (eye worm) mbt repeat family protein 0.0314 0.2959 0.5001
Echinococcus multilocularis lysine specific demethylase 5A 0.0088 0.0547 0.0766
Toxoplasma gondii PLU-1 family protein 0.005 0.014 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0109 0.0769 0.1147
Echinococcus multilocularis SAM and MBT domain containing protein 0.0436 0.4271 0.7161
Echinococcus granulosus lysine specific demethylase 5A 0.0106 0.0735 0.1089
Echinococcus granulosus polycomb protein SCMH1 0.0301 0.2828 0.4682
Schistosoma mansoni sex comb on midleg homolog 0.0301 0.2828 0.2754
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0109 0.0769 0.1147
Echinococcus multilocularis histone acetyltransferase MYST2 0.0109 0.0769 0.1147
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0371 0.3573 0.5962
Echinococcus granulosus chromobox protein 2 0.0223 0.1996 0.3253
Schistosoma mansoni chromobox protein 0.0223 0.1996 0.1914
Schistosoma mansoni jumonji/arid domain-containing protein 0.0106 0.0735 0.064

Activities

Activity type Activity value Assay description Source Reference
Ratio (binding) = 8100 /M/s Inhibition of human leukocyte elastase at 25 uM assessed as Kinact/Ki ratio incubated for 15 mins by spectrofluorometry ChEMBL. 22720718
Ratio (binding) = 9700 /M/s Inhibition of porcine pancreatic elastase at 25 uM assessed as Kinact/Ki ratio incubated for 15 mins by spectrofluorometry ChEMBL. 22720718

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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