Detailed information for compound 1836331

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.417 | Formula: C17H19N3OS
  • H donors: 2 H acceptors: 0 LogP: 3.49 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=S)N/N=C(/C(Oc1ccccc1c1ccccc1)C)\C
  • InChi: 1S/C17H19N3OS/c1-12(19-20-17(18)22)13(2)21-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,13H,1-2H3,(H3,18,20,22)/b19-12+
  • InChiKey: PLLBVKGHLNGMAK-XDHOZWIPSA-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
Onchocerca volvulus 0.0253 0.3003 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.1077 0.3588
Loa Loa (eye worm) hypothetical protein 0.0108 0.1077 0.3588
Loa Loa (eye worm) hypothetical protein 0.0145 0.157 0.5227
Onchocerca volvulus 0.0253 0.3003 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.157 0.5227
Brugia malayi hypothetical protein 0.0108 0.1077 0.3588
Onchocerca volvulus 0.0253 0.3003 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0145 0.157 0.5227
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0145 0.157 0.5227
Onchocerca volvulus 0.0253 0.3003 1
Entamoeba histolytica hypothetical protein 0.0041 0.0184 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.157 0.5227
Loa Loa (eye worm) hypothetical protein 0.0056 0.0386 0.1287
Onchocerca volvulus 0.0145 0.157 0.5227
Brugia malayi LBP/BPI 0.0108 0.1077 0.3588
Onchocerca volvulus 0.0108 0.1077 0.3588
Onchocerca volvulus 0.0056 0.0386 0.1287
Echinococcus multilocularis tumor protein p63 0.0383 0.4715 0.4616
Brugia malayi hypothetical protein 0.0145 0.157 0.5227
Entamoeba histolytica hypothetical protein 0.0041 0.0184 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0145 0.157 0.5227
Entamoeba histolytica hypothetical protein 0.0041 0.0184 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0145 0.157 0.5227
Schistosoma mansoni cellular tumor antigen P53 0.0056 0.0386 0.0206
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0253 0.3003 1
Trichomonas vaginalis conserved hypothetical protein 0.0108 0.1077 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0145 0.157 0.5227
Brugia malayi hypothetical protein 0.0041 0.0184 0.0613
Loa Loa (eye worm) hypothetical protein 0.0253 0.3003 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.1077 0.3588
Onchocerca volvulus 0.0145 0.157 0.5227
Loa Loa (eye worm) hypothetical protein 0.0108 0.1077 0.3588
Onchocerca volvulus 0.0253 0.3003 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.157 0.5227
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0253 0.3003 1
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0253 0.3003 1
Onchocerca volvulus 0.0253 0.3003 1
Brugia malayi hypothetical protein 0.0145 0.157 0.5227
Entamoeba histolytica hypothetical protein 0.0041 0.0184 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.157 0.5227
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0253 0.3003 1
Onchocerca volvulus 0.0253 0.3003 1
Onchocerca volvulus 0.0253 0.3003 1
Echinococcus granulosus tumor protein p63 0.0383 0.4715 0.4616

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 5.15 % Antitrypanosomal activity against Trypanosoma cruzi trypomastigotes assessed as necrotic cells at 1.1 uM after 24 hrs by Annexin V-FITC/propidium iodide staining based flow cytometry (Rvb = 0.37%) ChEMBL. 24561675
IC50 (functional) = 2.2 uM Antitrypanosomal activity against Trypanosoma cruzi Dm28c epimastigotes assessed as inhibition of parasite proliferation after 5 days by hemocytometer analysis ChEMBL. 24561675
Inhibition (binding) Inhibition of Trypanosoma cruzi catalytic activity of cruzain using Z-FR-AMC as substrate at 100 uM after 10 mins by fluorescence assay ChEMBL. 26231082

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 24561675

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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