Detailed information for compound 504738

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.509 | Formula: C21H16N4S2
  • H donors: 0 H acceptors: 3 LogP: 4.42 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)CSc1nnc(n1Cc1ccccc1)c1ccsc1
  • InChi: 1S/C21H16N4S2/c22-12-16-6-8-18(9-7-16)14-27-21-24-23-20(19-10-11-26-15-19)25(21)13-17-4-2-1-3-5-17/h1-11,15H,13-14H2
  • InChiKey: FLNMDALGKPOJNS-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
Plasmodium falciparum protein serine/threonine kinase-1 0.0527 0.0877 1
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0527 0.0877 1
Entamoeba histolytica protein kinase, putative 0.0774 0.2227 1
Brugia malayi hypothetical protein 0.1051 0.3744 1
Schistosoma mansoni serine/threonine protein kinase 0.0527 0.0877 0.0818
Echinococcus multilocularis dual specificity 0.0774 0.2227 0.2176
Loa Loa (eye worm) hypothetical protein 0.0762 0.2162 0.2162
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0378 0.0065 0.0065
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0527 0.0877 0.0877
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0774 0.2227 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0527 0.0877 0.3757
Loa Loa (eye worm) hypothetical protein 0.0762 0.2162 0.2162
Echinococcus granulosus hypothetical protein 0.0515 0.0812 0.0752
Schistosoma mansoni serine/threonine protein kinase 0.0774 0.2227 0.2176
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0774 0.2227 1
Brugia malayi Protein kinase domain containing protein 0.0527 0.0877 0.2208
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0378 0.0065 0.0065
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0378 0.0065 0.0065
Loa Loa (eye worm) hypothetical protein 0.2196 1 1
Brugia malayi Protein kinase domain containing protein 0.0774 0.2227 0.5877
Entamoeba histolytica protein kinase, putative 0.0774 0.2227 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0774 0.2227 1
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0527 0.0877 0.3757
Giardia lamblia Kinase, CMGC CLK 0.0527 0.0877 1
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.2196 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0527 0.0877 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0527 0.0877 0.3757
Plasmodium vivax serine/threonine kinase-1, putative 0.0527 0.0877 1
Loa Loa (eye worm) hypothetical protein 0.1051 0.3744 0.3744
Echinococcus granulosus dual specificity protein kinase clk2 0.0527 0.0877 0.0818
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0527 0.0877 0.3757
Echinococcus multilocularis 0.0515 0.0812 0.0752
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0774 0.2227 0.2227
Leishmania major protein kinase, putative 0.0527 0.0877 0.3757
Loa Loa (eye worm) hypothetical protein 0.0515 0.0812 0.0812
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0527 0.0877 0.3757
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0774 0.2227 1
Entamoeba histolytica hypothetical protein 0.0774 0.2227 1
Echinococcus granulosus dual specificity 0.0774 0.2227 0.2176
Entamoeba histolytica protein kinase domain containing protein 0.0774 0.2227 1
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0527 0.0877 0.3757
Loa Loa (eye worm) hypothetical protein 0.1051 0.3744 0.3744
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.2196 1 1
Echinococcus multilocularis dual specificity protein kinase clk2 0.0527 0.0877 0.0818
Schistosoma mansoni serine/threonine protein kinase 0.0527 0.0877 0.0818
Leishmania major protein kinase, putative 0.0527 0.0877 0.3757

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 100 uM Antiviral activity against HIV1 in MT4 cells ChEMBL. 18083512
Selectivity index (ADMET) 0 Selectivity index, ratio of EC50 for MT4 cells to EC50 for HIV1 ChEMBL. 18083512

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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