Detailed information for compound 1121061

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.931 | Formula: C25H24ClN3
  • H donors: 1 H acceptors: 1 LogP: 5.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccccc1CNc1ccnc2c1ccc(c2)Cl)Cc1ccccc1
  • InChi: 1S/C25H24ClN3/c1-29(17-19-7-3-2-4-8-19)18-21-10-6-5-9-20(21)16-28-24-13-14-27-25-15-22(26)11-12-23(24)25/h2-15H,16-18H2,1H3,(H,27,28)
  • InChiKey: KCCAYCIGOLFFDQ-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
Schistosoma mansoni tyrosine kinase 0.0129013 0.0828278 1
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase 0.0919286 1 0.5
Schistosoma mansoni tyrosine kinase 0.0129013 0.0828278 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0129013 0.0828278 1
Loa Loa (eye worm) hypothetical protein 0.0100141 0.0493197 0.589461
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.00924921 0.0404431 0.48828
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0129013 0.0828278 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.00813435 0.0275043 0.322179
Schistosoma mansoni tyrosine kinase 0.00586857 0.00120825 0.0145875
Plasmodium falciparum phosphatase, putative 0.00666456 0.0104463 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0129013 0.0828278 1
Schistosoma mansoni polynucleotide kinase-3'-phosphatase 0.00666456 0.0104463 0.126121
Echinococcus multilocularis insulin receptor 0.0129013 0.0828278 1
Schistosoma mansoni metabotropic glutamate receptor 0.00681408 0.0121816 0.147071
Entamoeba histolytica polynucleotide kinase-3-phosphatase, putative 0.00666456 0.0104463 0.5
Brugia malayi Protein kinase domain containing protein 0.00713678 0.0159268 0.180331
Trypanosoma cruzi polynucleotide kinase 3'-phosphatase, putative 0.00666456 0.0104463 0.5
Mycobacterium tuberculosis Probable imidazole glycerol-phosphate dehydratase HisB 0.0919286 1 0.5
Echinococcus granulosus bifunctional polynucleotide 0.00666456 0.0104463 0.113184
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB 0.0455288 0.461495 0.5
Plasmodium falciparum bifunctional polynucleotide phosphatase/kinase 0.00666456 0.0104463 0.5
Loa Loa (eye worm) hypothetical protein 0.00666456 0.0104463 0.113184
Plasmodium vivax bifunctional polynucleotide phosphatase/kinase, putative 0.00666456 0.0104463 0.5
Schistosoma mansoni tyrosine kinase 0.00586857 0.00120825 0.0145875
Echinococcus granulosus metabotropic glutamate receptor 2 0.00681408 0.0121816 0.134445
Echinococcus multilocularis metabotropic glutamate receptor 2 0.00681408 0.0121816 0.134445
Echinococcus multilocularis bifunctional polynucleotide 0.00666456 0.0104463 0.113184
Loa Loa (eye worm) hypothetical protein 0.00703267 0.0147185 0.165527
Schistosoma mansoni tyrosine kinase 0.00586857 0.00120825 0.0145875
Trypanosoma brucei polynucleotide kinase 3'-phosphatase, putative 0.00666456 0.0104463 0.5
Brugia malayi Protein kinase domain containing protein 0.0129013 0.0828278 1
Plasmodium vivax phosphatase, putative 0.00666456 0.0104463 0.5
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.00736951 0.0186277 0.213423
Loa Loa (eye worm) glutamate receptor 0.00813435 0.0275043 0.322179
Trypanosoma cruzi polynucleotide kinase 3'-phosphatase, putative 0.00666456 0.0104463 0.5
Onchocerca volvulus Bifunctional polynucleotide phosphatase\/kinase homolog 0.00666456 0.0104463 0.5
Echinococcus granulosus insulin receptor 0.0129013 0.0828278 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0100141 0.0493197 0.589461
Trypanosoma cruzi hypothetical protein, conserved 0.00666456 0.0104463 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.00666456 0.0104463 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0100141 0.0493197 0.589461
Brugia malayi DNA 3'-phosphatase family protein 0.00666456 0.0104463 0.113184

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.09 % Antimalarial activity against Plasmodium berghei infected in NMRI mouse assessed as parasitized red blood cells level at 100 mg/kg, po administered on day 0, 1, 2 and 3 after postinfection measured on day 4 (Rvb = 78%) ChEMBL. 21875063
Activity (functional) = 0.3 % Antimalarial activity against Plasmodium berghei infected in NMRI mouse assessed as parasitized red blood cells level at 30 mg/kg, po administered on day 0, 1, 2 and 3 after postinfection measured on day 4 (Rvb = 78%) ChEMBL. 21875063
Activity (functional) = 99.6 % Antimalarial activity against Plasmodium berghei infected in NMRI mouse assessed as reduction of parasitemia level at 30 mg/kg, po administered on day 0, 1, 2 and 3 after postinfection (Rvb = 0.38%) ChEMBL. 21875063
Activity (functional) = 99.9 % Antimalarial activity against Plasmodium berghei infected in NMRI mouse assessed as reduction of parasitemia level at 100 mg/kg, po administered on day 0, 1, 2 and 3 after postinfection (Rvb = 0.12%) ChEMBL. 21875063
IC50 (functional) = 140 nM Antimalarial activity against erythrocyte stages of chloroquine-sensitive Plasmodium falciparum D10 infected in human erythrocytes by lactate dehydrogenase assay ChEMBL. 21875063
IC50 (binding) = 58 uM Inhibition of chloroquine-resistant Plasmodium falciparum Dd2 chloroquine resistance transporter expressed in xenopus laevis oocytes assessed as inhibition of [3H]chloroquine uptake after 1 to 2 hrs ChEMBL. 21875063
Ratio IC50 (functional) = 0.9 Resistance index, ratio of IC50 for chloroquine-resistant Plasmodium falciparum K1 to IC50 for chloroquine-sensitive Plasmodium falciparum D10 ChEMBL. 21875063
Time (functional) = 20.7 day Antimalarial activity against Plasmodium berghei infected in NMRI mouse assessed as host survival time at 30 mg/kg, po administered on day 0, 1, 2 and 3 after postinfection (Rvb = 4 days) ChEMBL. 21875063
Time (functional) = 30 day Antimalarial activity against Plasmodium berghei infected in NMRI mouse assessed as host survival time at 100 mg/kg, po administered on day 0, 1, 2 and 3 after postinfection (Rvb = 4 days) ChEMBL. 21875063

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 21875063

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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