Detailed information for compound 35393

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 333.856 | Formula: C18H24ClN3O
  • H donors: 0 H acceptors: 1 LogP: 3.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(COc1ccc(cc1C(=CCN(C)C)n1cncc1)Cl)C
  • InChi: 1S/C18H24ClN3O/c1-14(2)12-23-18-6-5-15(19)11-16(18)17(7-9-21(3)4)22-10-8-20-13-22/h5-8,10-11,13-14H,9,12H2,1-4H3
  • InChiKey: OHFSTPFKLUPEKH-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
Schistosoma mansoni cathepsin D (A01 family) 0.1419 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0403 0.2076 0.2076
Plasmodium vivax aspartyl protease, putative 0.0383 0.1921 0.9257
Echinococcus granulosus kinesin family 1 0.1052 0.7134 1
Giardia lamblia Kinesin-5 0.0137 0 0.5
Plasmodium vivax aspartyl protease, putative 0.0383 0.1921 0.9257
Plasmodium falciparum plasmepsin IX 0.0383 0.1921 0.9257
Echinococcus multilocularis tyrosine protein kinase shark 0.0776 0.4985 0.5751
Toxoplasma gondii aspartyl protease ASP1 0.0403 0.2076 1
Echinococcus granulosus tyrosine protein kinase shark 0.0776 0.4985 0.5751
Plasmodium falciparum plasmepsin X 0.0383 0.1921 0.9257
Entamoeba histolytica kinesin, putative 0.0137 0 0.5
Toxoplasma gondii aspartyl protease ASP3 0.0383 0.1921 0.9257
Plasmodium falciparum plasmepsin IV 0.0403 0.2076 1
Loa Loa (eye worm) hypothetical protein 0.0403 0.2076 1
Plasmodium falciparum plasmepsin I 0.0403 0.2076 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0403 0.2076 0.5
Plasmodium vivax plasmepsin IV, putative 0.0403 0.2076 1
Brugia malayi Kinesin motor domain containing protein 0.0137 0 0.5
Plasmodium falciparum plasmepsin VI 0.0403 0.2076 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0403 0.2076 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0403 0.2076 1
Plasmodium vivax aspartyl proteinase, putative 0.0403 0.2076 1
Echinococcus multilocularis kinesin family 1 0.1052 0.7134 1
Plasmodium falciparum plasmepsin II 0.0403 0.2076 1
Schistosoma mansoni tyrosine kinase 0.0758 0.4846 0.4846
Schistosoma mansoni tyrosine kinase 0.0776 0.4985 0.4985
Schistosoma mansoni hypothetical protein 0.0915 0.6069 0.6069

Activities

Activity type Activity value Assay description Source Reference
MEC (functional) = 2.5 ug ml-1 Inhibition of pseudomycelium formation of Candida albicans. ChEMBL. 3302257
MIC (functional) = 0.8 ug ml-1 Minimum inhibitory concentration against Trichophyton asteroides ChEMBL. 3302257
MIC (functional) > 100 ug ml-1 Minimum inhibitory concentration (MIC) against Candida albicans ChEMBL. 3302257
MIC (functional) > 100 ug ml-1 Minimum inhibitory concentration (MIC) against Aspergillus fumigatus ChEMBL. 3302257

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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