Detailed information for compound 1376972

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.578 | Formula: C20H18N4O2S3
  • H donors: 1 H acceptors: 4 LogP: 4.24 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][S+](=O)(c1ccsc1)N1CCN(CC1)c1nc(nc2c1cccc2)c1cccs1
  • InChi: 1S/C20H18N4O2S3/c25-29(26,15-7-13-27-14-15)24-10-8-23(9-11-24)20-16-4-1-2-5-17(16)21-19(22-20)18-6-3-12-28-18/h1-7,12-14H,8-11H2
  • InChiKey: UGYYQPDTPYXRLE-UHFFFAOYSA-N  

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 glucosidase, beta, acid Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423

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 dihydropyridine-sensitive l-type calcium channel 0.0176 0.2601 0.2601
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.3219 1
Schistosoma mansoni hypothetical protein 0.0165 0.2344 0.2344
Schistosoma mansoni serine-rich repeat protein 0.0095 0.0827 0.0827
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.3459 0.1027
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0516 1 1
Echinococcus multilocularis geminin 0.0165 0.2344 0.0689
Schistosoma mansoni hypothetical protein 0.0268 0.46 0.46
Brugia malayi PAS domain containing protein 0.0057 0.0011 0.0019
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.5556 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.5556 1
Echinococcus multilocularis survival motor neuron protein 1 0.0279 0.4845 0.373
Schistosoma mansoni alkaline phosphatase 0.0516 1 1
Brugia malayi hypoxia-induced factor 1 0.0178 0.2634 0.474
Schistosoma mansoni aryl hydrocarbon receptor 0.0057 0.0011 0.0011
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0516 1 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0184 0.2764 0.12
Echinococcus granulosus voltage dependent calcium channel subunit 0.0404 0.7565 0.7039
Schistosoma mansoni hypothetical protein 0.0165 0.2344 0.2344
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.5556 1
Schistosoma mansoni single-minded 0.0057 0.0011 0.0011
Loa Loa (eye worm) hypothetical protein 0.0279 0.4845 0.8584
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0516 1 1
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0516 1 1
Echinococcus multilocularis alkaline phosphatase 0.0516 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.5556 1
Schistosoma mansoni alkaline phosphatase 0.0516 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0165 0.2347 0.0693
Schistosoma mansoni hypothetical protein 0.0139 0.1778 0.1778
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0516 1 1
Echinococcus granulosus geminin 0.0165 0.2344 0.0689
Schistosoma mansoni thyroid hormone receptor 0.0165 0.2347 0.2347
Schistosoma mansoni thyroid hormone receptor 0.0165 0.2347 0.2347
Brugia malayi hypothetical protein 0.0279 0.4845 0.8719
Brugia malayi hypothetical protein 0.0193 0.2959 0.5326
Loa Loa (eye worm) hypothetical protein 0.0193 0.2959 0.4831
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0089 0.0695 0.0695
Echinococcus granulosus voltage dependent calcium channel subunit 0.0184 0.2764 0.12
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.5556 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.5556 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.5556 1
Echinococcus granulosus alkaline phosphatase 0.0516 1 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0404 0.7565 0.7039
Loa Loa (eye worm) hypoxia-induced factor 1 0.0178 0.2634 0.4183
Brugia malayi Cache domain containing protein 0.0081 0.0532 0.0957
Schistosoma mansoni hypothetical protein 0.0095 0.0827 0.0827
Echinococcus granulosus survival motor neuron protein 1 0.0279 0.4845 0.373
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.5556 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.3459 0.1027

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.0312 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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