Detailed information for compound 334215

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.419 | Formula: C16H19N5O3S
  • H donors: 1 H acceptors: 5 LogP: 1.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c2ncnc(c2nc1S(=O)(=O)c1cccc(c1)OC)N
  • InChi: 1S/C16H19N5O3S/c1-3-4-8-21-15-13(14(17)18-10-19-15)20-16(21)25(22,23)12-7-5-6-11(9-12)24-2/h5-7,9-10H,3-4,8H2,1-2H3,(H2,17,18,19)
  • InChiKey: AZMCWAPSEDIIFM-UHFFFAOYSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0461 1 1
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0191 0.3297 0.5
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0211 0.3793 0.3809
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0278 0.5471 0.6348
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0376 0.7884 1
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0191 0.3297 0.3057
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0191 0.3297 0.5
Leishmania major xanthine phosphoribosyltransferase 0.0191 0.3297 0.5
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0191 0.3297 1
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.038 0.7988 0.5
Giardia lamblia Guanine phosphoribosyltransferase 0.0191 0.3297 0.5
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0191 0.3297 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0191 0.3297 0.5
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0191 0.3297 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0191 0.3297 0.5
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0191 0.3297 0.5
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0146 0.2189 0.1381
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0191 0.3297 0.5
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0191 0.3297 0.5
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0191 0.3297 0.5
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0376 0.7884 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0278 0.5471 0.6348
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0191 0.3297 1
Treponema pallidum penicillin-binding protein (pbp-3) 0.0211 0.3793 0.375
Loa Loa (eye worm) hypothetical protein 0.0461 1 1
Onchocerca volvulus 0.0461 1 1
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0146 0.2189 0.1381
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0191 0.3297 1
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0376 0.7884 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0191 0.3297 0.5
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0278 0.5471 0.6348
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0191 0.3297 0.5
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0191 0.3297 0.5
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0191 0.3297 0.5
Treponema pallidum penicillin-binding protein (pbp-1) 0.038 0.7988 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0191 0.3297 0.5
Chlamydia trachomatis transglycolase/transpeptidase 0.038 0.7988 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 50 uM Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha ChEMBL. 15828828
EC50 (binding) > 50 uM Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha ChEMBL. 15828828
IC50 (functional) = 57.2 uM Inhibitory concentration against SKBr3 cell line ChEMBL. 15828828
IC50 (functional) = 57.2 uM Inhibitory concentration against SKBr3 cell line ChEMBL. 15828828
IC50 (functional) = 125 uM Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells ChEMBL. 15828828
IC50 (functional) = 125 uM Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells ChEMBL. 15828828

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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