Detailed information for compound 955610

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 271.301 | Formula: C13H12F3NS
  • H donors: 0 H acceptors: 1 LogP: 4.32 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1C(F)(F)F)SCC1CCC1
  • InChi: 1S/C13H12F3NS/c14-13(15,16)12-6-11(5-4-10(12)7-17)18-8-9-2-1-3-9/h4-6,9H,1-3,8H2
  • InChiKey: CWRQOQMAAKJYRU-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens androgen receptor Starlite/ChEMBL References

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
Echinococcus granulosus cyclin dependent kinase 5 0.0526 0.9504 1
Trichomonas vaginalis CMGC family protein kinase 0.0526 0.9504 1
Schistosoma mansoni serine/threonine protein kinase 0.0361 0.6128 0.6438
Entamoeba histolytica protein kinase , putative 0.0361 0.6128 0.5718
Trypanosoma brucei cdc2-related kinase 3 0.0526 0.9504 1
Trichomonas vaginalis CAMK family protein kinase 0.0108 0.0957 0.1007
Brugia malayi serine/threonine kinase 12 0.0361 0.6128 0.605
Echinococcus granulosus cyclin dependent kinase 1 0.0526 0.9504 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0526 0.9504 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0361 0.6128 0.605
Onchocerca volvulus Serine\/threonine kinase homolog 0.0108 0.0957 0.5
Loa Loa (eye worm) hypothetical protein 0.051 0.9184 0.9626
Trypanosoma cruzi cdc2-related kinase 1 0.0526 0.9504 1
Brugia malayi serine/threonine-protein kinase 6 0.0361 0.6128 0.605
Entamoeba histolytica protein kinase, putative 0.0361 0.6128 0.5718
Trypanosoma cruzi aurora B kinase, putative 0.0361 0.6128 0.605
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0252 0.3897 0.344
Echinococcus multilocularis aurora kinase A 0.0361 0.6128 0.605
Trypanosoma cruzi cdc2-related kinase 3 0.0526 0.9504 1
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0154 0.1899 0.1102
Echinococcus multilocularis cyclin dependent kinase 9 0.0154 0.1899 0.1102
Giardia lamblia Kinase, CMGC CDK 0.0526 0.9504 1
Trichomonas vaginalis CAMK family protein kinase 0.0108 0.0957 0.1007
Brugia malayi serine/threonine protein kinase 6 0.0361 0.6128 0.605
Schistosoma mansoni serine/threonine protein kinase 0.0252 0.3897 0.4085
Giardia lamblia Aurora kinase 0.0361 0.6128 0.605
Giardia lamblia Kinase, CMGC CDK 0.0526 0.9504 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0361 0.6128 0.605
Schistosoma mansoni serine/threonine protein kinase 0.0108 0.0957 0.0983
Schistosoma mansoni serine/threonine protein kinase 0.0526 0.9504 1
Schistosoma mansoni protein kinase 0.0361 0.6128 0.6438
Trichomonas vaginalis CMGC family protein kinase 0.0526 0.9504 1
Trichomonas vaginalis CAMK family protein kinase 0.0108 0.0957 0.1007
Trichomonas vaginalis CAMK family protein kinase 0.0108 0.0957 0.1007
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0361 0.6128 0.5718
Echinococcus multilocularis cyclin dependent kinase 1 0.0526 0.9504 1
Schistosoma mansoni kinase 0.0154 0.1899 0.1977
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0526 0.9504 1
Trypanosoma cruzi cdc2-related kinase 3 0.0526 0.9504 1
Brugia malayi Protein kinase domain containing protein 0.0526 0.9504 1
Trichomonas vaginalis AGC family protein kinase 0.0361 0.6128 0.6448
Brugia malayi cyclin-dependent kinase 7 homolog 0.0276 0.4394 0.4021
Trichomonas vaginalis AGC family protein kinase 0.0361 0.6128 0.6448
Schistosoma mansoni serine/threonine protein kinase 0.0154 0.1899 0.1977
Entamoeba histolytica protein kinase domain containing protein 0.0154 0.1899 0.1041
Entamoeba histolytica protein kinase domain containing protein 0.0361 0.6128 0.5718
Brugia malayi cyclin-dependent kinase 9 0.0154 0.1899 0.1102
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0526 0.9504 1
Echinococcus multilocularis cyclin dependent kinase 9 0.0178 0.2395 0.1682
Echinococcus multilocularis cyclin dependent kinase 7 0.0252 0.3897 0.344
Echinococcus multilocularis cyclin dependent kinase 0.0526 0.9504 1
Loa Loa (eye worm) AUR protein kinase 0.0361 0.6128 0.605
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0361 0.6128 0.5718
Plasmodium falciparum protein kinase 5 0.0526 0.9504 1
Trichomonas vaginalis CMGC family protein kinase 0.0526 0.9504 1
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0361 0.6128 0.5718
Echinococcus granulosus cyclin dependent kinase 9 0.0178 0.2395 0.1682
Echinococcus granulosus aurora kinase A 0.0361 0.6128 0.605
Trichomonas vaginalis CAMK family protein kinase 0.0108 0.0957 0.1007
Trypanosoma brucei cdc2-related kinase 1 0.0526 0.9504 1
Plasmodium vivax protein kinase Crk2 0.0526 0.9504 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0526 0.9504 1
Schistosoma mansoni serine/threonine protein kinase 0.0252 0.3897 0.4085
Schistosoma mansoni serine/threonine protein kinase 0.0526 0.9504 1
Trichomonas vaginalis CAMK family protein kinase 0.0132 0.1453 0.1529
Trichomonas vaginalis AGC family protein kinase 0.0361 0.6128 0.6448
Echinococcus granulosus cyclin dependent kinase 7 0.0252 0.3897 0.344
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0526 0.9504 1
Loa Loa (eye worm) AUR protein kinase 0.0361 0.6128 0.605
Entamoeba histolytica protein kinase, putative 0.0361 0.6128 0.5718
Trichomonas vaginalis AGC family protein kinase 0.0361 0.6128 0.6448
Loa Loa (eye worm) AUR protein kinase 0.0361 0.6128 0.605
Echinococcus multilocularis cyclin dependent kinase 1 0.0526 0.9504 1
Trypanosoma brucei aurora B kinase 0.0361 0.6128 0.605
Entamoeba histolytica cell division protein kinase 2, putative 0.0526 0.9504 0.9451
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0526 0.9504 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0526 0.9504 1
Trypanosoma cruzi cdc2-related kinase 1 0.0526 0.9504 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0526 0.9504 1
Brugia malayi cell division control protein 2 homolog 0.0526 0.9504 1
Trichomonas vaginalis CAMK family protein kinase 0.0108 0.0957 0.1007
Leishmania major protein kinase, putative 0.0361 0.6128 0.605
Echinococcus granulosus cyclin dependent kinase 9 0.0154 0.1899 0.1102
Echinococcus granulosus cyclin dependent kinase 0.0526 0.9504 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 63 nM Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells ChEMBL. 19201190
IC50 (functional) = 702 nM Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay ChEMBL. 19201190

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.

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