Detailed information for compound 1508183

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.099 | Formula: C31H32ClN9
  • H donors: 3 H acceptors: 4 LogP: 7.16 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN1CCN(CC1)c1nc(Nc2ccc(cc2)Nc2ccnc3c2ccc(c3)Cl)nc(n1)Nc1ccccc1C
  • InChi: 1S/C31H32ClN9/c1-3-40-16-18-41(19-17-40)31-38-29(37-30(39-31)36-26-7-5-4-6-21(26)2)35-24-11-9-23(10-12-24)34-27-14-15-33-28-20-22(32)8-13-25(27)28/h4-15,20H,3,16-19H2,1-2H3,(H,33,34)(H2,35,36,37,38,39)
  • InChiKey: WVVIHQFAMBXNCK-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
Loa Loa (eye worm) hypothetical protein 0.0462847 0.459969 0.448454
Schistosoma mansoni tyrosine kinase 0.0397748 0.374882 0.369152
Loa Loa (eye worm) TK/EGFR protein kinase 0.0397748 0.374882 0.361552
Loa Loa (eye worm) TK protein kinase 0.0707302 0.779481 0.774778
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0876019 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0397748 0.374882 0.382594
Schistosoma mansoni tyrosine kinase 0.0397748 0.374882 0.369152
Loa Loa (eye worm) hypothetical protein 0.0159267 0.0631781 0.0432017
Loa Loa (eye worm) hypothetical protein 0.0159267 0.0631781 0.0432017
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0320125 0.273426 0.5
Brugia malayi Furin-like cysteine rich region family protein 0.0397748 0.374882 0.262633
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0320125 0.273426 0.5
Schistosoma mansoni tyrosine kinase 0.0860596 0.979841 1
Echinococcus granulosus epidermal growth factor receptor 0.0397748 0.374882 0.369152
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0227399 0.152229 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0707302 0.779481 0.739883
Echinococcus granulosus neuroglian 0.0143207 0.0421866 0.02222
Onchocerca volvulus 0.0730748 0.810126 0.908444
Schistosoma mansoni tyrosine kinase 0.0379382 0.350876 0.34412
Echinococcus multilocularis epidermal growth factor receptor 0.0397748 0.374882 0.382594
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0397748 0.374882 0.369152
Echinococcus granulosus fibroblast growth factor receptor 4 0.0674939 0.737181 0.746955
Echinococcus multilocularis neuroglian 0.0143207 0.0421866 0.0430545
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0227399 0.152229 0.136972
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0860596 0.979841 1
Echinococcus multilocularis roundabout 2 0.0159267 0.0631781 0.0644779
Echinococcus multilocularis thymidylate synthase 0.0227399 0.152229 0.155361
Schistosoma mansoni tyrosine kinase 0.0674939 0.737181 0.746955
Schistosoma mansoni nephrin 0.0143207 0.0421866 0.02222
Schistosoma mansoni tyrosine kinase 0.0397748 0.374882 0.369152
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0320125 0.273426 0.5
Echinococcus granulosus roundabout 2 0.0159267 0.0631781 0.0441098
Echinococcus granulosus thymidylate synthase 0.0227399 0.152229 0.136972
Brugia malayi Protein kinase domain containing protein 0.0860596 0.979841 0.976221
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0227399 0.152229 0.5
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0674939 0.737181 0.752347
Brugia malayi Protein kinase domain containing protein 0.0481214 0.483974 0.391315
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0320125 0.273426 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0320125 0.273426 0.5
Mycobacterium ulcerans thymidylate synthase 0.0227399 0.152229 0.5
Onchocerca volvulus Tyrosine kinase homolog 0.0781478 0.876431 1
Echinococcus multilocularis insulin receptor 0.0860596 0.979841 1
Schistosoma mansoni tyrosine kinase 0.0379382 0.350876 0.34412
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0674939 0.737181 0.746955
Loa Loa (eye worm) thymidylate synthase 0.0227399 0.152229 0.134152
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0320125 0.273426 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0397748 0.374882 0.369152
Schistosoma mansoni tyrosine kinase 0.0860596 0.979841 1
Echinococcus granulosus twitchin 0.0143207 0.0421866 0.02222
Schistosoma mansoni tyrosine kinase 0.0379382 0.350876 0.34412
Loa Loa (eye worm) TK/INSR protein kinase 0.0860596 0.979841 0.979411
Echinococcus granulosus insulin receptor 0.0860596 0.979841 1
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0674939 0.737181 0.752347
Brugia malayi Immunoglobulin I-set domain containing protein 0.0876019 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0860596 0.979841 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 102.43 nM Antimalarial activity against chloroquine-resistant Plasmodium falciparum 3D7 infected in erythrocytes after 72 hrs by syber green 1 assay ChEMBL. 21194812

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 21194812

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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