Detailed information for compound 947479

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 620.269 | Formula: C39H46ClN5
  • H donors: 1 H acceptors: 0 LogP: 9.44 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: C(CC/N=c\1/cc2c(cc1Nc1ccccc1)nc1c(n2c2ccccc2)cccc1)CCCC12CCCCN2CCCC1.Cl
  • InChi: 1S/C39H45N5.ClH/c1(11-23-39-24-12-15-27-43(39)28-16-13-25-39)2-14-26-40-34-30-38-36(29-35(34)41-31-17-5-3-6-18-31)42-33-21-9-10-22-37(33)44(38)32-19-7-4-8-20-32;/h3-10,17-22,29-30,41H,1-2,11-16,23-28H2;1H/b40-34-;
  • InChiKey: YQRHMBPNNURWBW-MBMZUTQCSA-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
Mycobacterium ulcerans glutamine synthetase 0.0927813 0.507419 1
Plasmodium vivax glutamine synthetase, putative 0.0927813 0.507419 0.5
Mycobacterium leprae PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II) 0.0927813 0.507419 1
Echinococcus multilocularis conserved hypothetical protein 0.137363 0.989762 1
Onchocerca volvulus Glutamine synthetase homolog 0.0468997 0.0110157 0.5
Schistosoma mansoni glutamine synthetase bacteria 0.0677796 0.23692 1
Brugia malayi Serotonin receptor 0.0925218 0.504612 0.5
Mycobacterium tuberculosis Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II) 0.0927813 0.507419 1
Trypanosoma brucei glutamine synthetase, putative 0.0468997 0.0110157 0.5
Loa Loa (eye worm) Gln-2 protein 0.0468997 0.0110157 0.5
Trypanosoma cruzi glutamine synthetase, putative 0.0468997 0.0110157 0.5
Toxoplasma gondii glutamine synthetase, type I, putative 0.0927813 0.507419 0.5
Leishmania major glutamine synthetase, putative 0.0468997 0.0110157 0.5
Mycobacterium ulcerans glutamine synthetase GlnA1 0.0927813 0.507419 1
Trypanosoma cruzi glutamine synthetase, putative 0.0468997 0.0110157 0.5
Schistosoma mansoni glutamine synthetase bacteria 0.0677796 0.23692 1
Wolbachia endosymbiont of Brugia malayi glutamine synthetase 0.0677796 0.23692 0.5
Echinococcus granulosus hypothetical protein 0.13831 1 1
Mycobacterium tuberculosis Probable glutamine synthetase GlnA3 (glutamine synthase) (GS-I) 0.0677796 0.23692 0.466911
Plasmodium falciparum glutamine synthetase, putative 0.0927813 0.507419 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.14 uM Antileishmanial activity against Leishmania braziliensis MHOM/IT/2006/ISS2848 promastigotes assessed as inhibition of parasite growth after 72 hrs by MTT assay ChEMBL. 25497962
IC50 (functional) = 0.17 uM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 assessed as inhibition of parasite growth after 72 hrs by parasite lactate dehydrogenase assay ChEMBL. 25497962
IC50 (functional) = 0.23 uM Antileishmanial activity against Leishmania infantum MHOM/TN/80/IPT1 promastigotes assessed as inhibition of parasite growth after 72 hrs by MTT assay ChEMBL. 25497962
Ratio IC50 (functional) = 1.2 Resistance index, ratio of IC50 for chloroquine-resistant Plasmodium falciparum W2 to IC50 for chloroquine-sensitive Plasmodium falciparum D10 ChEMBL. 25497962

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 25497962
Leishmania infantum ChEMBL23 25497962
Leishmania braziliensis ChEMBL23 25497962

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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