Detailed information for compound 1051209

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 467.966 | Formula: C25H27ClFN5O
  • H donors: 1 H acceptors: 3 LogP: 4.25 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)F)C(c1cncnc1)N1CCN(CC1)C(=O)Nc1ccc(cc1)C(C)C
  • InChi: 1S/C25H27ClFN5O/c1-17(2)18-3-6-21(7-4-18)30-25(33)32-11-9-31(10-12-32)24(19-14-28-16-29-15-19)22-8-5-20(26)13-23(22)27/h3-8,13-17,24H,9-12H2,1-2H3,(H,30,33)
  • InChiKey: RIMBJMCCNIZHBQ-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
Brugia malayi proprotein convertase 2 0.035481 0.565252 0.563094
Loa Loa (eye worm) proprotein convertase 2 0.0128877 0.106351 0.101916
Echinococcus multilocularis 0.0457432 0.773693 1
Schistosoma mansoni furin-1 (S08 family) 0.0243391 0.338945 0.335664
Trichomonas vaginalis conserved hypothetical protein 0.0111419 0.0708906 0.0878879
Onchocerca volvulus Deterin homolog 0.0410329 0.67802 1
Trichomonas vaginalis conserved hypothetical protein 0.0111419 0.0708906 0.0878879
Trichomonas vaginalis conserved hypothetical protein 0.0111419 0.0708906 0.0878879
Loa Loa (eye worm) hypothetical protein 0.0225933 0.303484 0.300028
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0410329 0.67802 0.676422
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0410329 0.67802 0.676422
Echinococcus granulosus protein will die slowly 0.00891124 0.025583 0.0207475
Loa Loa (eye worm) endoprotease bli-4 0.0568851 1 1
Onchocerca volvulus 0.00891124 0.025583 0.0377319
Loa Loa (eye worm) WD40 repeat protein 0.00891124 0.025583 0.0207475
Echinococcus granulosus Furin 1 0.0128877 0.106351 0.101916
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.00960547 0.039684 0.0349184
Brugia malayi Will die slowly protein 0.00891124 0.025583 0.0207475
Echinococcus granulosus furin 0.0568851 1 1
Schistosoma mansoni hypothetical protein 0.00891124 0.025583 0.0207475
Trypanosoma brucei Aph-1 protein, putative 0.0132304 0.113311 0.5
Echinococcus multilocularis neuroendocrine convertase 2 0.035481 0.565252 0.728859
Brugia malayi celfurPC protein 0.0457432 0.773693 0.77257
Leishmania major hypothetical protein, conserved 0.00789481 0.00493796 0.5
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0568851 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0111419 0.0708906 0.0878879
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0128877 0.106351 0.156674
Loa Loa (eye worm) hypothetical protein 0.0410329 0.67802 0.676422
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0128877 0.106351 0.156674
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0111419 0.0708906 0.0878879
Plasmodium vivax cysteine repeat modular protein 1, putative 0.00789481 0.00493796 0.5
Trypanosoma cruzi Aph-1 protein, putative 0.0132304 0.113311 1
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0342919 0.541099 0.697441
Onchocerca volvulus 0.0410329 0.67802 1
Echinococcus granulosus inhibitor of apoptosis protein 0.0410329 0.67802 0.676422
Trichomonas vaginalis conserved hypothetical protein 0.0111419 0.0708906 0.0878879
Trichomonas vaginalis conserved hypothetical protein 0.0111419 0.0708906 0.0878879
Trichomonas vaginalis conserved hypothetical protein 0.0111419 0.0708906 0.0878879
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0342919 0.541099 1
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0410329 0.67802 0.875548
Echinococcus multilocularis Furin 1 0.0128877 0.106351 0.131919
Brugia malayi neuroendocrine convertase 1 precursor 0.035481 0.565252 0.563094
Brugia malayi Trypsin family protein 0.00960547 0.039684 0.0349184
Echinococcus multilocularis protein will die slowly 0.00891124 0.025583 0.0268552
Giardia lamblia High cysteine membrane protein Group 2 0.0214041 0.279332 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0128877 0.106351 0.156674
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0342919 0.541099 1
Loa Loa (eye worm) hypothetical protein 0.00960547 0.039684 0.0349184
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0342919 0.541099 0.538822
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0128877 0.106351 0.156674
Loa Loa (eye worm) hypothetical protein 0.00960547 0.039684 0.0349184
Brugia malayi endoprotease bli-4 precursor 0.0568851 1 1
Schistosoma mansoni gamma-secretase subunit aph-1 0.0337451 0.529994 0.527662
Echinococcus granulosus neuroendocrine convertase 2 0.035481 0.565252 0.563094
Trichomonas vaginalis conserved hypothetical protein 0.0111419 0.0708906 0.0878879
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0410329 0.67802 0.676422
Onchocerca volvulus 0.00960547 0.039684 0.0585292
Trichomonas vaginalis conserved hypothetical protein 0.0111419 0.0708906 0.0878879
Plasmodium falciparum cysteine repeat modular protein 1 0.00789481 0.00493796 0.5
Brugia malayi gamma-secretase subunit aph-1 0.0337451 0.529994 0.527662
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0410329 0.67802 0.676422
Loa Loa (eye worm) hypothetical protein 0.0568851 1 1
Toxoplasma gondii kringle domain-containing protein 0.00789481 0.00493796 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0128877 0.106351 0.156674
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.00960547 0.039684 0.0349184
Echinococcus granulosus gamma secretase subunit aph 1 0.0337451 0.529994 0.527662
Trypanosoma cruzi Aph-1 protein, putative 0.0132304 0.113311 1
Loa Loa (eye worm) hypothetical protein 0.0410329 0.67802 0.676422
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0111419 0.0708906 0.0878879
Schistosoma mansoni hypothetical protein 0.0111419 0.0708906 0.0662799
Schistosoma mansoni hypothetical protein 0.0410329 0.67802 0.676422
Echinococcus multilocularis inhibitor of apoptosis protein 0.0410329 0.67802 0.875548
Trichomonas vaginalis conserved hypothetical protein 0.0111419 0.0708906 0.0878879
Echinococcus multilocularis gamma secretase subunit aph 1 0.0337451 0.529994 0.682996
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0128877 0.106351 0.101916
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0111419 0.0708906 0.0878879
Trichomonas vaginalis hypothetical protein 0.0111419 0.0708906 0.0878879
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0128877 0.106351 0.156674
Trichomonas vaginalis conserved hypothetical protein 0.0111419 0.0708906 0.0878879
Schistosoma mansoni inhibitor of apoptosis protein 0.0410329 0.67802 0.676422
Onchocerca volvulus 0.00789481 0.00493796 0.00728291
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0337451 0.529994 0.527662

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.0065 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC50 (functional) = 0.007 uM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen TcVI extracellular trypomastigotes forms transfected with beta-galactosidase gene infected in rat L6 cells assessed as inhibition of parasite growth after 4 days ChEMBL. 23462713
IC90 (functional) = 0.016 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 23462713

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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