Detailed information for compound 201437

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.934 | Formula: C25H25ClF3N3O
  • H donors: 1 H acceptors: 2 LogP: 5.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCC/N=C/1\CC(Cc2c1c(O)c1c(n2)cc(cc1)Cl)c1ccc(cc1)C(F)(F)F)C
  • InChi: 1S/C25H25ClF3N3O/c1-32(2)11-3-10-30-21-12-16(15-4-6-17(7-5-15)25(27,28)29)13-22-23(21)24(33)19-9-8-18(26)14-20(19)31-22/h4-9,14,16H,3,10-13H2,1-2H3,(H,31,33)/b30-21+
  • InChiKey: KQBLEVFUXOBNLM-MWAVMZGNSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.019 0.1523 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0074 0.013 0.0015
Schistosoma mansoni glutamate receptor NMDA 0.0742 0.8173 1
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0074 0.013 0.0015
Echinococcus multilocularis glutamate receptor 2 0.0074 0.013 0.0015
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0074 0.013 0.0015
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0074 0.013 0.0015
Echinococcus multilocularis nmda type glutamate receptor 0.0668 0.7282 0.7251
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.019 0.1523 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0668 0.7282 0.7251
Echinococcus granulosus glutamate receptor subunit protein glur 0.0074 0.013 0.0015
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0112 0.0587 0.0477
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0112 0.0587 0.0477
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0112 0.0587 0.0477
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0073 0.0116 0.8882
Echinococcus granulosus glutamate receptor NMDA 0.063 0.6826 0.6789
Echinococcus multilocularis glutamate receptor NMDA 0.063 0.6826 0.6789
Loa Loa (eye worm) glutamate receptor 2 0.0074 0.013 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0074 0.013 0.0015
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0264 0.2414 0.2325
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.019 0.1523 0.5
Echinococcus granulosus glutamate receptor 2 0.0112 0.0587 0.0477
Echinococcus multilocularis glutamate receptor 2 0.0112 0.0587 0.0477
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.019 0.1523 0.5
Brugia malayi Glutamate receptor 1 precursor 0.0074 0.013 1
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0074 0.013 0.0015
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0112 0.0587 0.0477
Loa Loa (eye worm) glutamate receptor 1 0.0074 0.013 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0112 0.0587 0.0477
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0112 0.0587 0.0477
Schistosoma mansoni voltage-gated potassium channel 0.0079 0.0196 0.0082
Brugia malayi Glutamate receptor 2 precursor 0.0074 0.013 1
Echinococcus multilocularis NMDA receptor 0.0074 0.013 0.0015
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.019 0.1523 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0893 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0079 0.0196 0.0082
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0112 0.0587 0.0477
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0112 0.0587 0.0477
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0068 0.0058 0.5
Chlamydia trachomatis glutamine binding protein 0.019 0.1523 0.5
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0074 0.013 0.0015
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0068 0.0058 0.5
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0074 0.013 0.0015

Activities

Activity type Activity value Assay description Source Reference
Delta mean survival time (functional) = 2.1 Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 20 mg/kg dose ChEMBL. 1404226
Delta mean survival time (functional) = 5.4 Antimalarial activity of the compound was measured in mice infected with Plasmodium berghei by subcutaneous administraton at 40 mg/kg ChEMBL. 1404226
Delta mean survival time (functional) = 6.4 Antimalarial activity was measured in mice infected with Plasmodium berghei by subcutaneous administraton of 80 mg/kg ChEMBL. 1404226
Delta mean survival time (functional) = 2.1 Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 20 mg/kg dose ChEMBL. 1404226
Delta mean survival time (functional) = 5.4 Antimalarial activity of the compound was measured in mice infected with Plasmodium berghei by subcutaneous administraton at 40 mg/kg ChEMBL. 1404226
Delta mean survival time (functional) = 6.4 Antimalarial activity was measured in mice infected with Plasmodium berghei by subcutaneous administraton of 80 mg/kg ChEMBL. 1404226
No. of toxic deaths (ADMET) = 3 Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 40 mg/kg dose ChEMBL. 1404226
No. of toxic deaths (ADMET) = 3 Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 80 mg/kg dose ChEMBL. 1404226
No. of toxic deaths (ADMET) = 5 Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 320 mg/kg dose ChEMBL. 1404226
No. of toxic deaths (ADMET) = 5 Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 640 mg/kg dose ChEMBL. 1404226
No. of toxic deaths (ADMET) = 5 Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 160 mg/kg dose ChEMBL. 1404226
No. of toxic deaths (ADMET) = 3 Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 80 mg/kg dose ChEMBL. 1404226
No. of toxic deaths (ADMET) = 3 Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 40 mg/kg dose ChEMBL. 1404226
No. of toxic deaths (ADMET) = 5 Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 640 mg/kg dose ChEMBL. 1404226
No. of toxic deaths (ADMET) = 5 Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 320 mg/kg dose ChEMBL. 1404226
No. of toxic deaths (ADMET) = 5 Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 160 mg/kg dose ChEMBL. 1404226

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.