Detailed information for compound 291330

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.449 | Formula: C18H21FN4OS
  • H donors: 2 H acceptors: 1 LogP: 2.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2c1scc2
  • InChi: 1S/C18H21FN4OS/c19-13-2-3-14-16(12-13)21-18(17-15(20-14)4-11-25-17)23-8-6-22(7-9-23)5-1-10-24/h2-4,11-12,20,24H,1,5-10H2
  • InChiKey: RQFXFQUBYKLCLR-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
Toxoplasma gondii aspartyl protease ASP1 0.0047 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 0.2958 0.4082
Plasmodium falciparum plasmepsin VI 0.0047 0 0.5
Echinococcus multilocularis cathepsin b 0.0137 0.3598 0.3598
Schistosoma mansoni peptidylglycine monooxygenase 0.0121 0.2958 0.4082
Schistosoma mansoni cathepsin D (A01 family) 0.0139 0.3701 0.5108
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0061 0.0565 0.0107
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0227 0.7246 1
Plasmodium falciparum plasmepsin I 0.0047 0 0.5
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0296 1 1
Echinococcus granulosus cathepsin b 0.0137 0.3598 0.3598
Loa Loa (eye worm) hypothetical protein 0.0227 0.7246 1
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0227 0.7246 0.7246
Schistosoma mansoni cathepsin D (A01 family) 0.0139 0.3701 0.5108
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0227 0.7246 0.7246
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0137 0.3598 0.4965
Schistosoma mansoni dopamine-beta-monooxygenase 0.0121 0.2958 0.4082
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0047 0 0.5
Echinococcus granulosus cathepsin b 0.0137 0.3598 0.3598
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.3598 0.4965
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0137 0.3598 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.3598 0.4965
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0047 0 0.5
Brugia malayi cathepsin B-like cysteine proteinase 0.0137 0.3598 0.4598
Echinococcus multilocularis cathepsin b 0.0137 0.3598 0.3598
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0121 0.2958 0.365
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.3598 0.4965
Plasmodium falciparum plasmepsin II 0.0047 0 0.5
Plasmodium vivax plasmepsin IV, putative 0.0047 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0137 0.3598 0.4965
Plasmodium falciparum plasmepsin IV 0.0047 0 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0227 0.7246 1
Plasmodium vivax aspartyl proteinase, putative 0.0047 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0 Compound was evaluated for its ability to block conditioned avoidance response (CAR) in rats; Dose administered perorally is 40 mg/kg; no sinificant block 0-25% ChEMBL. 6105217
Activity (functional) = 0 compound was evaluated for its ability to produce catalepsy activity in rats; Dose administered perorally is 50 mg/kg ChEMBL. 6105217
EDmin (functional) = 200 mg kg-1 Hypothermia in mice after perorla administration ChEMBL. 6105217
EDmin (functional) = 200 mg kg-1 Hypothermia in mice after perorla administration ChEMBL. 6105217
LD50 (ADMET) > 400 mg kg-1 Lethal dose in mice after perorla administration ChEMBL. 6105217
LD50 (ADMET) > 400 mg kg-1 Lethal dose in mice after perorla administration ChEMBL. 6105217

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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