Detailed information for compound 1749494

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.526 | Formula: C20H27N5OS
  • H donors: 1 H acceptors: 3 LogP: 4.58 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nc2n(c1N(Cc1nccs1)C)cc(cc2)C(=O)NCCC(C)C
  • InChi: 1S/C20H27N5OS/c1-5-16-20(24(4)13-18-21-10-11-27-18)25-12-15(6-7-17(25)23-16)19(26)22-9-8-14(2)3/h6-7,10-12,14H,5,8-9,13H2,1-4H3,(H,22,26)
  • InChiKey: YGMBYUNRNQKBPR-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
Echinococcus granulosus plexin a4 0.0371 0.6049 0.6049
Brugia malayi hypothetical protein 0.0131 0.1605 0.2348
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0241 0.5
Schistosoma mansoni hypothetical protein 0.0057 0.0241 0.0484
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0241 0.5
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0057 0.0241 0.5
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0057 0.0241 0.5
Loa Loa (eye worm) hypothetical protein 0.0131 0.1605 0.2653
Loa Loa (eye worm) hypothetical protein 0.0057 0.0241 0.0399
Loa Loa (eye worm) hypothetical protein 0.0057 0.0241 0.0399
Onchocerca volvulus 0.0313 0.4985 1
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0057 0.0241 0.5
Schistosoma mansoni hypothetical protein 0.0057 0.0241 0.0484
Echinococcus granulosus transcription factor collier 0.0057 0.0241 0.0241
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0057 0.0241 0.5
Loa Loa (eye worm) hypothetical protein 0.0131 0.1605 0.2653
Echinococcus multilocularis transcription factor collier 0.0057 0.0241 0.0327
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0063 0.0354 0.0585
Loa Loa (eye worm) hypothetical protein 0.0313 0.4985 0.8242
Schistosoma mansoni semaphorin 5-related 0.0131 0.1605 0.3219
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0057 0.0241 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0076 0.0595 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.1605 0.2653
Brugia malayi Plexin repeat family protein 0.0313 0.4985 0.8169
Brugia malayi Sema domain containing protein 0.0131 0.1605 0.2348
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0241 0.5
Schistosoma mansoni hypothetical protein 0.0131 0.1605 0.3219
Schistosoma mansoni plexin 0.0182 0.2559 0.5133
Schistosoma mansoni hypothetical protein 0.0131 0.1605 0.3219
Entamoeba histolytica tyrosin kinase, putative 0.0076 0.0595 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.1605 0.2653
Loa Loa (eye worm) sema domain-containing protein 0.0131 0.1605 0.2653
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0241 0.5
Loa Loa (eye worm) hypothetical protein 0.0131 0.1605 0.2653
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0241 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0241 0.0399
Echinococcus multilocularis hypothetical protein 0.0131 0.1605 0.2598
Loa Loa (eye worm) plexin A 0.0371 0.6049 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0045 0.0074
Loa Loa (eye worm) hypothetical protein 0.0057 0.0241 0.0399
Echinococcus granulosus exocyst complex component 2 0.0057 0.0241 0.0241
Schistosoma mansoni hypothetical protein 0.0182 0.2559 0.5133
Echinococcus granulosus roundabout 2 0.0047 0.0045 0.0045
Echinococcus multilocularis semaphorin 5B 0.0131 0.1605 0.2598
Loa Loa (eye worm) hypothetical protein 0.0131 0.1605 0.2653
Echinococcus multilocularis exocyst complex component 2 0.0057 0.0241 0.0327
Brugia malayi Sema domain containing protein 0.0131 0.1605 0.2348
Loa Loa (eye worm) hypothetical protein 0.0182 0.2559 0.423
Echinococcus granulosus semaphorin 5B 0.0131 0.1605 0.1605
Loa Loa (eye worm) sema domain-containing protein 0.0131 0.1605 0.2653
Schistosoma mansoni fibrocystin l 0.0057 0.0241 0.0484
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0241 0.5
Echinococcus multilocularis plexin a4 0.0371 0.6049 1
Brugia malayi hypothetical protein 0.0131 0.1605 0.2348
Brugia malayi Immunoglobulin I-set domain containing protein 0.0063 0.0354 0.0194
Schistosoma mansoni plexin 0.0313 0.4985 1
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0241 0.5
Brugia malayi plexin A 0.0371 0.6049 1
Echinococcus granulosus semaphorin 1A 0.0131 0.1605 0.1605
Loa Loa (eye worm) hypothetical protein 0.0047 0.0045 0.0074

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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