Detailed information for compound 1727208

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.852 | Formula: C22H19ClN2O
  • H donors: 0 H acceptors: 1 LogP: 6.05 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(Oc2cccc(c2)Cn2ncc3c2cccc3)cc(c1Cl)C
  • InChi: 1S/C22H19ClN2O/c1-15-10-20(11-16(2)22(15)23)26-19-8-5-6-17(12-19)14-25-21-9-4-3-7-18(21)13-24-25/h3-13H,14H2,1-2H3
  • InChiKey: UUOLSNQQRGVZIQ-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
Entamoeba histolytica protein kinase, putative 0.0190245 0.222237 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0555328 0.977666 1
Trypanosoma brucei protein kinase, putative 0.0566121 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0555328 0.977666 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0555328 0.977666 1
Loa Loa (eye worm) hypothetical protein 0.0180492 0.202056 0.206672
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0190245 0.222237 0.227314
Leishmania major protein kinase, putative 0.0242672 0.33072 0.324327
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0147244 0.133259 0.115407
Echinococcus multilocularis mitogen activated protein kinase 0.0555328 0.977666 1
Echinococcus granulosus mitogen activated protein kinase 0.0555328 0.977666 1
Echinococcus multilocularis 0.0232919 0.310538 0.30325
Brugia malayi Protein kinase domain containing protein 0.0242672 0.33072 0.324327
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0555328 0.977666 0.977206
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0242672 0.33072 0.338275
Giardia lamblia Kinase, CMGC CLK 0.0242672 0.33072 0.324327
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0242672 0.33072 0.316934
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0555328 0.977666 1
Loa Loa (eye worm) hypothetical protein 0.0232919 0.310538 0.317632
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.00925955 0.0201815 0.0206425
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0147244 0.133259 0.118099
Entamoeba histolytica protein kinase domain containing protein 0.0190245 0.222237 1
Trichomonas vaginalis CMGC family protein kinase 0.0555328 0.977666 1
Entamoeba histolytica hypothetical protein 0.0190245 0.222237 1
Schistosoma mansoni serine/threonine protein kinase 0.0147244 0.133259 0.118099
Trichomonas vaginalis CMGC family protein kinase 0.0242672 0.33072 0.324327
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0555328 0.977666 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0555328 0.977666 1
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0242672 0.33072 0.324327
Brugia malayi Protein kinase domain containing protein 0.0190245 0.222237 0.211028
Plasmodium vivax serine/threonine kinase-1, putative 0.0242672 0.33072 1
Echinococcus multilocularis dual specificity protein kinase clk2 0.0242672 0.33072 0.324327
Echinococcus granulosus dual specificity protein kinase clk2 0.0242672 0.33072 0.324327
Echinococcus multilocularis dual specificity 0.0147244 0.133259 0.118099
Trichomonas vaginalis CMGC family protein kinase 0.0555328 0.977666 1
Entamoeba histolytica protein kinase domain containing protein 0.0147244 0.133259 0.559635
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0242672 0.33072 0.316934
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0147244 0.133259 0.118099
Schistosoma mansoni serine/threonine protein kinase 0.0242672 0.33072 0.324327
Trichomonas vaginalis CMGC family protein kinase 0.0147244 0.133259 0.118099
Leishmania major protein kinase, putative 0.0242672 0.33072 0.324327
Trichomonas vaginalis CMGC family protein kinase 0.0147244 0.133259 0.118099
Entamoeba histolytica protein kinase, putative 0.0147244 0.133259 0.559635
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0555328 0.977666 1
Trichomonas vaginalis CMGC family protein kinase 0.0555328 0.977666 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0555328 0.977666 1
Trichomonas vaginalis CMGC family protein kinase 0.0147244 0.133259 0.118099
Echinococcus multilocularis dual specificity 0.0147244 0.133259 0.118099
Giardia lamblia Kinase, CMGC DYRK 0.0147244 0.133259 0.118099
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0147244 0.133259 0.118099
Echinococcus granulosus dual specificity 0.0147244 0.133259 0.118099
Echinococcus granulosus dual specificity 0.0147244 0.133259 0.118099
Echinococcus multilocularis mitogen activated protein kinase 3 0.0555328 0.977666 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0190245 0.222237 0.211028
Brugia malayi MAP kinase sur-1 0.0555328 0.977666 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0190245 0.222237 0.211028
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0190245 0.222237 0.206218
Echinococcus granulosus dual specificity 0.0147244 0.133259 0.118099
Trichomonas vaginalis CMGC family protein kinase 0.0147244 0.133259 0.118099
Loa Loa (eye worm) hypothetical protein 0.0180492 0.202056 0.206672
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0242672 0.33072 0.324327
Schistosoma mansoni serine/threonine protein kinase 0.0555328 0.977666 1
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0147244 0.133259 0.118099
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0242672 0.33072 0.324327
Entamoeba histolytica protein kinase, putative 0.0190245 0.222237 1
Echinococcus multilocularis dual specificity 0.0190245 0.222237 0.211028
Echinococcus multilocularis dual specificity 0.0147244 0.133259 0.118099
Echinococcus granulosus dual specificity 0.0190245 0.222237 0.211028
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.00925955 0.0201815 0.0206425
Schistosoma mansoni serine/threonine protein kinase 0.0242672 0.33072 0.324327
Trichomonas vaginalis CMGC family protein kinase 0.0555328 0.977666 1
Trichomonas vaginalis CMGC family protein kinase 0.0147244 0.133259 0.118099
Entamoeba histolytica cell division protein kinase 2, putative 0.0103389 0.0425156 0.110534
Plasmodium falciparum protein serine/threonine kinase-1 0.0242672 0.33072 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.00925955 0.0201815 0.0206425
Echinococcus granulosus hypothetical protein 0.0232919 0.310538 0.30325
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0190245 0.222237 0.211028
Giardia lamblia Kinase, CMGC MAPK 0.0555328 0.977666 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0555328 0.977666 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0242672 0.33072 0.324327
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0147244 0.133259 0.136303
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0242672 0.33072 0.324327
Trichomonas vaginalis CMGC family protein kinase 0.0147244 0.133259 0.118099
Schistosoma mansoni serine/threonine protein kinase 0.0190245 0.222237 0.211028

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 13.4 uM Antitrypanosomal activity against Trypanosoma cruzi trypomastigote infected in monkey LLC-MK2 cells after 96 hrs by luciferase reporter gene assay ChEMBL. 23448316
EC50 (ADMET) > 100 uM Cytotoxicity against mouse NIH/3T3 cells ChEMBL. 23448316

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 23448316

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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