Detailed information for compound 1142254

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.475 | Formula: C24H25N3O
  • H donors: 2 H acceptors: 1 LogP: 5.17 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C(NCc1ccco1)CCNc1ccnc2c1ccc(c2)Cc1ccccc1
  • InChi: 1S/C24H25N3O/c1-2-6-19(7-3-1)16-20-9-10-22-23(11-14-27-24(22)17-20)26-13-5-12-25-18-21-8-4-15-28-21/h1-4,6-11,14-15,17,25H,5,12-13,16,18H2,(H,26,27)
  • InChiKey: RVJXPLUAWZIYGH-UHFFFAOYSA-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
Echinococcus multilocularis metabotropic glutamate receptor 5 0.00492522 0.0903655 1
Entamoeba histolytica polynucleotide kinase-3-phosphatase, putative 0.00228431 0 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.00492522 0.0903655 1
Plasmodium falciparum phosphatase, putative 0.00228431 0 0.5
Trypanosoma brucei polynucleotide kinase 3'-phosphatase, putative 0.00228431 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00492522 0.0903655 1
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase 0.031509 1 0.5
Trypanosoma cruzi polynucleotide kinase 3'-phosphatase, putative 0.00228431 0 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.00335137 0.0365122 0.471164
Plasmodium vivax bifunctional polynucleotide phosphatase/kinase, putative 0.00228431 0 0.5
Plasmodium falciparum bifunctional polynucleotide phosphatase/kinase 0.00228431 0 0.5
Echinococcus multilocularis metabotropic glutamate receptor 2 0.00335137 0.0365122 0.404051
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.00362455 0.0458596 0.780836
Brugia malayi Metabotropic glutamate receptor precursor. 0.00400072 0.0587314 1
Trypanosoma cruzi hypothetical protein, conserved 0.00228431 0 0.5
Mycobacterium tuberculosis Probable imidazole glycerol-phosphate dehydratase HisB 0.031509 1 0.5
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB 0.0156052 0.45581 0.5
Trypanosoma cruzi polynucleotide kinase 3'-phosphatase, putative 0.00228431 0 0.5
Echinococcus granulosus metabotropic glutamate receptor 2 0.00335137 0.0365122 0.404051
Plasmodium vivax phosphatase, putative 0.00228431 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.00228431 0 0.5
Onchocerca volvulus Bifunctional polynucleotide phosphatase\/kinase homolog 0.00228431 0 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.00454905 0.0774937 1
Loa Loa (eye worm) glutamate receptor 0.00400072 0.0587314 0.649932

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.04 uM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 infected in human erythrocytes assessed as reduction in parasitemia after 72 hrs by spectrophotometry ChEMBL. 21910466
EC50 (ADMET) = 16 uM Cytotoxicity against human HepG2 cells assessed as intracellular ATP level after 72 hrs by Celltiter-Glo luminescent assay ChEMBL. 21910466
Ratio EC50 (functional) = 89.9 Ratio of EC50 for chloroquine-resistant Plasmodium falciparum K1 infected in human erythrocytes to EC50 for chloroquine-sensitive Plasmodium falciparum 3D7 infected in human erythrocytes ChEMBL. 21910466

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21910466
Plasmodium falciparum ChEMBL23 21910466

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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