Detailed information for compound 1787896

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.323 | Formula: C15H9F4N5OS
  • H donors: 2 H acceptors: 4 LogP: 2.84 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nnc(s1)c1ccncc1)Nc1ccc(c(c1)C(F)(F)F)F
  • InChi: 1S/C15H9F4N5OS/c16-11-2-1-9(7-10(11)15(17,18)19)21-13(25)22-14-24-23-12(26-14)8-3-5-20-6-4-8/h1-7H,(H2,21,22,24,25)
  • InChiKey: WMCOYUSJXXCHFH-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 Werner syndrome, RecQ helicase-like Starlite/ChEMBL References
Homo sapiens Bloom syndrome, RecQ helicase-like Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis bloom syndrome protein Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus ATP dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium knowlesi ATP-dependent DNA helicase Q1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) RecQ helicase Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum Bloom syndrome protein homolog, putative Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania donovani ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium falciparum ADP-dependent DNA helicase RecQ Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis ATP dependent DNA helicase Q5 Get druggable targets OG5_126644 All targets in OG5_126644
Babesia bovis ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium berghei ATP-dependent DNA helicase Q1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis ATP dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus bloom syndrome protein Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium yoelii ATP-dependent DNA helicase-related Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi Bloom's syndrome protein homolog Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum ko:K03654 ATP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Entamoeba histolytica recQ family DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq, putative Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium falciparum ATP-dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium yoelii ATP-dependent DNA helicase recQ-related Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania braziliensis ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Giardia lamblia Sgs1 DNA helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Cryptosporidium hominis DEAD/DEAH box helicase Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) ATP-dependent DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni blooms syndrome DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Theileria parva DNA helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Entamoeba histolytica recQ family helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei gambiense ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium berghei ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Neospora caninum hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania mexicana ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Neospora caninum hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania infantum ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium knowlesi ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Treponema pallidum ATP-dependent DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni DNA helicase recq1 Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Babesia bovis ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni DNA helicase recq5 Get druggable targets OG5_126644 All targets in OG5_126644
Theileria parva hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus ATP dependent DNA helicase Q5 Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq, putative Get druggable targets OG5_126644 All targets in OG5_126644
Cryptosporidium parvum RecQ bloom helicase (RNA helicase+hrdc) Get druggable targets OG5_126644 All targets in OG5_126644

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
Schistosoma mansoni DNA helicase recq1 0.0023 0.0715 0.3494
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0029 0.1144 1
Entamoeba histolytica recQ family helicase, putative 0.0029 0.1144 1
Treponema pallidum ATP-dependent DNA helicase 0.0012 0.0000000006015 0.5
Giardia lamblia Sgs1 DNA helicase, putative 0.0023 0.0715 0.5
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0029 0.1144 0.5
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0023 0.0715 0.0715
Echinococcus granulosus bloom syndrome protein 0.0055 0.279 1
Loa Loa (eye worm) RecQ helicase 0.0055 0.279 0.279
Schistosoma mansoni DNA helicase recq5 0.0023 0.0715 0.3494
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0037 0.1618 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0715 0.0715
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0048 0.2361 1
Trichomonas vaginalis DNA helicase recq, putative 0.0055 0.279 1
Brugia malayi Bloom's syndrome protein homolog 0.0055 0.279 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0055 0.279 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0715 0.4422
Schistosoma mansoni blooms syndrome DNA helicase 0.0043 0.2047 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0029 0.1144 0.5
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0037 0.1646 0.5
Echinococcus multilocularis bloom syndrome protein 0.0055 0.279 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0715 0.4422

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.8 uM Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay ChEMBL. 24012121
IC50 (binding) = 2.7 uM Inhibition of WRN (unknown origin) by gel-based DNA unwinding assay ChEMBL. 24012121
IC50 (binding) = 3 uM Inhibition of BLM helicase (unknown origin) binding to DNA ChEMBL. 24856061
IC50 (binding) = 5 uM Inhibition of WRN helicase (unknown origin) ChEMBL. 24856061
IC50 (binding) > 50 uM Inhibition of RECQ1 (unknown origin) by gel-based DNA unwinding assay ChEMBL. 24012121
IC50 (binding) = 50 uM Inhibition of BLM helicase (unknown origin) assessed as branch migration activity ChEMBL. 24856061
Papp (ADMET) = 1 ucm/s Apparent permeability from apical to basolateral side of human Caco2 cells ChEMBL. 24012121
T1/2 (ADMET) > 80 min Half life in mouse liver microsomes in presence of NADPH ChEMBL. 24012121

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

2 literature references were collected for this gene.

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