Detailed information for compound 1094425

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.036 | Formula: C25H33ClN8
  • H donors: 3 H acceptors: 4 LogP: 6.3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)ncc(c2)NCCNc1nc(NC2CCCCC2)nc(n1)N1CCCCC1
  • InChi: 1S/C25H33ClN8/c26-19-10-9-18-15-21(17-29-22(18)16-19)27-11-12-28-23-31-24(30-20-7-3-1-4-8-20)33-25(32-23)34-13-5-2-6-14-34/h9-10,15-17,20,27H,1-8,11-14H2,(H2,28,30,31,32,33)
  • InChiKey: DVQRZLGYDFUTOL-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 Basic leucine zipper bZIP transcription 0.0037 0.0868 0.0868
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0896 0.1947
Schistosoma mansoni hypothetical protein 0.0196 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0868 0.0868
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.1887 0.4099
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.1887 0.4099
Entamoeba histolytica hypothetical protein 0.0037 0.0868 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.1887 0.4099
Loa Loa (eye worm) hypothetical protein 0.0037 0.0896 0.1947
Onchocerca volvulus Protein ultraspiracle homolog 0.0022 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0022 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0868 0.0868
Loa Loa (eye worm) hypothetical protein 0.0102 0.4603 1
Entamoeba histolytica hypothetical protein 0.0037 0.0868 0.5
Echinococcus multilocularis geminin 0.0196 1 1
Onchocerca volvulus 0.0022 0 0.5
Brugia malayi hypothetical protein 0.0037 0.0868 0.1885
Entamoeba histolytica hypothetical protein 0.0037 0.0868 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.0868 0.5
Schistosoma mansoni eyes absent homolog 0.0102 0.4603 0.4603
Onchocerca volvulus Bile acid receptor homolog 0.0022 0 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.0868 0.0868
Schistosoma mansoni hypothetical protein 0.0196 1 1
Schistosoma mansoni hypothetical protein 0.0037 0.0896 0.0896
Loa Loa (eye worm) hypothetical protein 0.0055 0.1887 0.4099
Brugia malayi hypothetical protein 0.0102 0.4603 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.4603 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.46 uM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 by LDH release assay ChEMBL. 19910192
IC50 (functional) = 1.81 uM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 by LDH release assay ChEMBL. 19910192
IC50 (ADMET) = 10.4 uM Cytotoxicity against human HepG2 cells ChEMBL. 19910192

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19910192
Plasmodium falciparum ChEMBL23 19910192

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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