Detailed information for compound 1711412

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.818 | Formula: C17H13ClF3N3OS
  • H donors: 2 H acceptors: 2 LogP: 5.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CNC(=O)c1sc2c(c1N)c(cc(n2)C)C(F)(F)F
  • InChi: 1S/C17H13ClF3N3OS/c1-8-6-11(17(19,20)21)12-13(22)14(26-16(12)24-8)15(25)23-7-9-2-4-10(18)5-3-9/h2-6H,7,22H2,1H3,(H,23,25)
  • InChiKey: KNEOAOVMDUDEPK-UHFFFAOYSA-N  


Substructure search Similarity search

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 TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 jumonji/arid domain-containing protein 0.0036 0.1126 0.0939
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.1126 0.0925
Plasmodium falciparum phd finger protein, putative 0.0029 0.0222 0.5
Giardia lamblia Kinase, PLK 0.0095 0.9849 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7089 0.7134
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.2817 0.286
Entamoeba histolytica serine/threonine protein kinase, putative 0.0095 0.9849 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.9849 1
Echinococcus granulosus chromobox protein 1 0.007 0.6195 0.6108
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7089 0.7134
Echinococcus granulosus chromobox protein 1 0.007 0.6195 0.6108
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0222 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0437 0.0224
Schistosoma mansoni chromobox protein 0.007 0.6195 0.6204
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.1126 0.0925
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.7089 0.7134
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0096 1 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0095 0.9849 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.2118 0.197
Brugia malayi Heterochromatin protein 1 0.007 0.6195 0.6108
Brugia malayi chromobox protein homolog 3 0.0039 0.1681 0.1493
Schistosoma mansoni kinase 0.0048 0.3001 0.2887
Trichomonas vaginalis chromobox protein, putative 0.007 0.6195 0.629
Echinococcus multilocularis tar DNA binding protein 0.0076 0.7089 0.7023
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.1126 0.0939
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7089 0.7134
Trichomonas vaginalis chromobox protein, putative 0.007 0.6195 0.629
Trypanosoma brucei polo-like protein kinase 0.0095 0.9849 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.9849 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.7089 0.7023
Loa Loa (eye worm) hypothetical protein 0.005 0.3292 0.3189
Brugia malayi jmjC domain containing protein 0.0036 0.1126 0.0925
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.9849 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0095 0.9849 0.9845
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0096 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.1681 0.1516
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.9849 1
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.2817 0.286
Trichomonas vaginalis chromobox protein, putative 0.0042 0.2118 0.2151
Echinococcus granulosus jumonji domain containing protein 0.0041 0.1905 0.1721
Loa Loa (eye worm) RNA binding protein 0.0076 0.7089 0.7134
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.1905 0.1721
Brugia malayi RNA binding protein 0.0076 0.7089 0.7023
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.9849 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.9849 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7089 0.7134
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.9849 1
Echinococcus multilocularis chromobox protein 1 0.007 0.6195 0.6108
Loa Loa (eye worm) hypothetical protein 0.0039 0.1681 0.1516
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0222 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.1681 0.1707
Onchocerca volvulus 0.0031 0.0437 0.0224
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0222 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0095 0.9849 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0095 0.9849 0.9845
Schistosoma mansoni jumonji domain containing protein 0.0077 0.7107 0.7152
Schistosoma mansoni chromobox protein 0.007 0.6195 0.6204
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.9849 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0095 0.9849 1
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.1681 0.1707
Trichomonas vaginalis chromobox protein, putative 0.0042 0.2118 0.2151
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.1126 0.0939
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.4798 0.4754
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7089 0.7134
Echinococcus multilocularis chromobox protein 1 0.007 0.6195 0.6108
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.9849 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.9849 1
Loa Loa (eye worm) heterochromatin protein 1 0.007 0.6195 0.6204
Brugia malayi TAR-binding protein 0.0076 0.7089 0.7023
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0095 0.9849 0.9845
Echinococcus granulosus tar DNA binding protein 0.0076 0.7089 0.7023
Loa Loa (eye worm) TAR-binding protein 0.0076 0.7089 0.7134

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 75.193 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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