Detailed information for compound 439572

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 701.833 | Formula: C33H47N7O8S
  • H donors: 7 H acceptors: 9 LogP: 1.17 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1nc[nH]c1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](Cc1ccccc1)NC(=O)C)O
  • InChi: 1S/C33H47N7O8S/c1-19(2)27(31(45)37-23(12-14-49-4)29(43)38-25(33(47)48)16-22-17-34-18-35-22)39-30(44)26-11-8-13-40(26)32(46)28(42)24(36-20(3)41)15-21-9-6-5-7-10-21/h5-7,9-10,17-19,23-28,42H,8,11-16H2,1-4H3,(H,34,35)(H,36,41)(H,37,45)(H,38,43)(H,39,44)(H,47,48)/t23-,24-,25-,26-,27-,28-/m0/s1
  • InChiKey: RPSBMOSAHVIRIL-QUQVWLGBSA-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 histone deacetylase hda2 0.0514 0.0014 0.0016
Trypanosoma cruzi histone deacetylase 1, putative 0.0734 0.0252 0.0252
Loa Loa (eye worm) histone deacetylase 3 0.0734 0.0252 0.0281
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.9763 1 1
Brugia malayi dihydrofolate reductase family protein 0.88 0.8961 1
Toxoplasma gondii histone deacetylase HDAC3 0.0734 0.0252 0.0252
Echinococcus multilocularis histone deacetylase 3 0.0734 0.0252 0.0281
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.532 0.5203 0.4449
Echinococcus multilocularis histone deacetylase 6 0.0514 0.0014 0.0016
Plasmodium vivax histone deacetylase 1, putative 0.0734 0.0252 0.0252
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.88 0.8961 1
Schistosoma mansoni histone deacetylase 0.0734 0.0252 0.0281
Echinococcus multilocularis thymidylate synthase 0.532 0.5203 0.5807
Schistosoma mansoni histone deacetylase 0.0734 0.0252 0.0281
Loa Loa (eye worm) thymidylate synthase 0.532 0.5203 0.5807
Giardia lamblia Histone deacetylase 0.0734 0.0252 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.9763 1 1
Loa Loa (eye worm) hypothetical protein 0.0734 0.0252 0.0281
Loa Loa (eye worm) dihydrofolate reductase 0.88 0.8961 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.88 0.8961 1
Trichomonas vaginalis conserved hypothetical protein 0.2531 0.2192 1
Toxoplasma gondii histone deacetylase HDAC2 0.0734 0.0252 0.0252
Brugia malayi thymidylate synthase 0.532 0.5203 0.5807
Brugia malayi Histone deacetylase 1 0.0734 0.0252 0.0281
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.2531 0.2192 0.2192
Loa Loa (eye worm) histone deacetylase 1 0.0734 0.0252 0.0281
Trypanosoma brucei histone deacetylase 1 0.0734 0.0252 0.0252
Brugia malayi Dihydrofolate reductase 0.88 0.8961 1
Echinococcus multilocularis histone deacetylase 1 0.0734 0.0252 0.0281
Schistosoma mansoni dihydrofolate reductase 0.88 0.8961 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.88 0.8961 1
Echinococcus granulosus histone deacetylase 1 0.0734 0.0252 0.0281
Plasmodium falciparum histone deacetylase 1 0.0734 0.0252 0.0252
Brugia malayi histone deacetylase 3 (HD3) 0.0734 0.0252 0.0281
Entamoeba histolytica histone deacetylase, putative 0.0734 0.0252 0.5
Chlamydia trachomatis dihydrofolate reductase 0.88 0.8961 0.5
Echinococcus granulosus histone deacetylase 6 0.0514 0.0014 0.0016
Echinococcus granulosus histone deacetylase 3 0.0734 0.0252 0.0281
Leishmania major histone deacetylase, putative 0.0734 0.0252 0.0252
Onchocerca volvulus 0.532 0.5203 0.5
Echinococcus granulosus thymidylate synthase 0.532 0.5203 0.5807
Brugia malayi histone deacetylase 1 (HD1) 0.0734 0.0252 0.0281
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.9763 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.532 0.5203 0.5807
Echinococcus multilocularis dihydrofolate reductase 0.88 0.8961 1
Echinococcus granulosus dihydrofolate reductase 0.88 0.8961 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.9763 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0734 0.0252 0.0252
Leishmania major histone deacetylase, putative 0.0734 0.0252 0.0252
Brugia malayi hypothetical protein 0.2531 0.2192 0.2446
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.9763 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) < 30 % Inhibition of human recombinant HTLV1 protease at 100 uM ChEMBL. 17448657
Inhibition (binding) < 30 % Inhibition of recombinant HIV1 protease at 50 nM ChEMBL. 17448657

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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