Detailed information for compound 422633

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.779 | Formula: C17H14ClN5O
  • H donors: 2 H acceptors: 1 LogP: 2.25 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)c1cccc(c1)c1noc(c1)c1cccc(c1Cl)C(=N)N
  • InChi: 1S/C17H14ClN5O/c18-15-11(5-2-6-12(15)17(21)22)14-8-13(23-24-14)9-3-1-4-10(7-9)16(19)20/h1-8H,(H3,19,20)(H3,21,22)
  • InChiKey: BLAQMHHWYPKHKG-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
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0253 1 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0134 0.3581 0.3581
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0253 1 0.5
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0253 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 16.3 nM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 ChEMBL. 17439202
IC50 (functional) = 16.3 nM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 ChEMBL. 17439202
IC50 (functional) = 25.1 nM Antitrypanosomal activity against Trypanosoma brucei rhodesiense ChEMBL. 17439202
IC50 (functional) = 25.1 nM Antitrypanosomal activity against Trypanosoma brucei rhodesiense ChEMBL. 17439202
IC50 (ADMET) = 109.4 uM Cytotoxicity against rat L6 cells ChEMBL. 17439202
Ratio (functional) = 16.3 Ratio of cytotoxic index (ratio of IC50 for rat L6 cells to IC50 for chloroquine-resistant Plasmodium falciparum K1) of drug to cytotoxic index of furamidine ChEMBL. 17439202
Ratio IC50 (functional) = 1.5 Selectivity for chloroquine-resistant Plasmodium falciparum K1 over Trypanosoma brucei rhodesiense ChEMBL. 17439202
Ratio IC50 (functional) = 6713 Cytotoxic index, ratio of IC50 for rat L6 cells to IC50 for chloroquine-resistant Plasmodium falciparum K1 ChEMBL. 17439202

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 17439202
Plasmodium falciparum ChEMBL23 17439202

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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