Detailed information for compound 50387

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.651 | Formula: C27H34N4S
  • H donors: 0 H acceptors: 0 LogP: 4.36 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)CCCN1N=C2C(C1c1ccccc1)CSC/C/2=C\c1ccccc1
  • InChi: 1S/C27H34N4S/c1-29-15-17-30(18-16-29)13-8-14-31-27(23-11-6-3-7-12-23)25-21-32-20-24(26(25)28-31)19-22-9-4-2-5-10-22/h2-7,9-12,19,25,27H,8,13-18,20-21H2,1H3/b24-19+
  • InChiKey: VFUDBKCHSYKJLA-LYBHJNIJSA-N  


Substructure search Similarity search

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 0.0207 0.2088 0.2088
Brugia malayi proprotein convertase 2 0.0332 0.5163 0.5163
Echinococcus multilocularis neuroendocrine convertase 2 0.0332 0.5163 0.69
Echinococcus granulosus neuropeptides capa receptor 0.0228 0.2607 0.2607
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0321 0.4894 1
Giardia lamblia High cysteine membrane protein Group 2 0.0196 0.182 0.5
Loa Loa (eye worm) hypothetical protein 0.0528 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.0228 0.2607 0.3484
Brugia malayi celfurPC protein 0.0426 0.7482 0.7482
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0528 1 1
Schistosoma mansoni furin-1 (S08 family) 0.023 0.2645 0.2645
Echinococcus multilocularis Furin 1 0.0125 0.0057 0.0076
Echinococcus multilocularis 0.0426 0.7482 1
Loa Loa (eye worm) endoprotease bli-4 0.0528 1 1
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0125 0.0057 0.0057
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0321 0.4894 0.6541
Brugia malayi neuroendocrine convertase 1 precursor 0.0332 0.5163 0.5163
Echinococcus granulosus neuroendocrine convertase 2 0.0332 0.5163 0.5163
Echinococcus granulosus furin 0.0528 1 1
Echinococcus granulosus Furin 1 0.0125 0.0057 0.0057
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0321 0.4894 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0321 0.4894 0.4894
Loa Loa (eye worm) proprotein convertase 2 0.0125 0.0057 0.0057

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 11 Tested in delayed hypersensitivity skin reaction (DHSR) after subcutaneous administration, activity reported as percent inhibition of erythema/induration of lesion; 11/66 ChEMBL. 6218302
Inhibition (functional) = 21 % Inhibition of Mouse active Arthus (MAA) reaction activity was determined for peroral dose of 150 mg/kg in mouse; 21-30% ChEMBL. 6218302
Inhibition (functional) = 21 % Tested in delayed hypersensitivity skin reaction (DHSR) after subcutaneous administration, activity reported as percent inhibition of erythema/induration of lesion; 21/6 ChEMBL. 6218302
Inhibition (functional) = 21 % Inhibition of Mouse active Arthus (MAA) reaction activity was determined for peroral dose of 150 mg/kg in mouse; 21-30% ChEMBL. 6218302
Inhibition (functional) = 41 % Inhibition of Mouse Active Arthus reaction following 150 mg/Kg i.p.; 41-60% inhibition. ChEMBL. 6218302
Inhibition (functional) = 41 % Inhibition of Mouse Active Arthus reaction following 150 mg/Kg i.p.; 41-60% inhibition. ChEMBL. 6218302

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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