Detailed information for compound 1257882

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.493 | Formula: C23H18N6O2S
  • H donors: 2 H acceptors: 5 LogP: 3.34 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncnc2c1c(cn2c1ccc(cc1)S(=O)(=O)Nc1ccccn1)c1ccccc1
  • InChi: 1S/C23H18N6O2S/c24-22-21-19(16-6-2-1-3-7-16)14-29(23(21)27-15-26-22)17-9-11-18(12-10-17)32(30,31)28-20-8-4-5-13-25-20/h1-15H,(H,25,28)(H2,24,26,27)
  • InChiKey: FTNDRAYELRWNAF-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
Trichomonas vaginalis histone deacetylase, putative 0.0132 0.4221 0.5
Loa Loa (eye worm) histone deacetylase 3 0.0132 0.4221 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0261 1 0.5
Leishmania major histone deacetylase, putative 0.0132 0.4221 1
Echinococcus granulosus histone deacetylase 6 0.0083 0.2036 0.4824
Brugia malayi Histone deacetylase family protein 0.0083 0.2036 0.4824
Loa Loa (eye worm) histone deacetylase 1 0.0132 0.4221 1
Plasmodium vivax peptide deformylase, putative 0.0261 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0132 0.4221 0.5
Echinococcus granulosus histone deacetylase 3 0.0132 0.4221 1
Echinococcus granulosus histone deacetylase 1 0.0132 0.4221 1
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0261 1 0.5
Echinococcus multilocularis histone deacetylase 6 0.0083 0.2036 0.4824
Echinococcus multilocularis histone deacetylase 6 0.0083 0.2036 0.4824
Trypanosoma cruzi histone deacetylase, putative 0.0083 0.2036 0.4824
Trypanosoma cruzi Peptide deformylase 2, putative 0.0099 0.2774 0.6572
Brugia malayi Histone deacetylase family protein 0.0083 0.2036 0.4824
Brugia malayi Histone deacetylase 1 0.0132 0.4221 1
Trypanosoma brucei Polypeptide deformylase 1 0.0099 0.2774 0.6572
Leishmania major polypeptide deformylase-like protein, putative 0.0099 0.2774 0.3377
Plasmodium vivax histone deacetylase 1, putative 0.0132 0.4221 0.4221
Schistosoma mansoni histone deacetylase 0.0132 0.4221 1
Trypanosoma brucei histone deacetylase 4 0.0083 0.2036 0.4824
Giardia lamblia Histone deacetylase 0.0132 0.4221 0.5
Loa Loa (eye worm) histone deacetylase 7A 0.0083 0.2036 0.4824
Loa Loa (eye worm) histone deacetylase 0.0083 0.2036 0.4824
Trypanosoma brucei Peptide deformylase 2 0.0099 0.2774 0.6572
Loa Loa (eye worm) hypothetical protein 0.0045 0.0352 0.0833
Loa Loa (eye worm) hypothetical protein 0.0132 0.4221 1
Echinococcus multilocularis histone deacetylase 7 0.0083 0.2036 0.4824
Echinococcus granulosus histone deacetylase 7 0.0083 0.2036 0.4824
Echinococcus multilocularis histone deacetylase 1 0.0132 0.4221 1
Schistosoma mansoni histone deacetylase hda2 0.0083 0.2036 0.4824
Plasmodium vivax histone deacetylase, putative 0.0083 0.2036 0.2036
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0099 0.2774 0.6572
Trichomonas vaginalis histone deacetylase, putative 0.0132 0.4221 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0132 0.4221 0.4221
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0099 0.2774 0.6572
Loa Loa (eye worm) hypothetical protein 0.0045 0.0352 0.0833
Plasmodium vivax histone deacetylase 2, putative 0.0083 0.2036 0.2036
Trichomonas vaginalis histone deacetylase, putative 0.0132 0.4221 0.5
Entamoeba histolytica histone deacetylase, putative 0.0132 0.4221 0.5
Echinococcus multilocularis histone deacetylase 3 0.0132 0.4221 1
Plasmodium falciparum peptide deformylase 0.0261 1 1
Mycobacterium ulcerans peptide deformylase 0.0261 1 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0083 0.2036 0.4824
Plasmodium falciparum histone deacetylase 1 0.0132 0.4221 0.2743
Trichomonas vaginalis histone deacetylase, putative 0.0132 0.4221 0.5
Trypanosoma brucei histone deacetylase 3 0.0083 0.2036 0.4824
Toxoplasma gondii hypothetical protein 0.0261 1 1
Schistosoma mansoni histone deacetylase 0.0132 0.4221 1
Brugia malayi histone deacetylase 1 (HD1) 0.0132 0.4221 1
Toxoplasma gondii histone deacetylase HDAC3 0.0132 0.4221 0.4221
Trypanosoma cruzi histone deacetylase 1, putative 0.0132 0.4221 1
Echinococcus granulosus histone deacetylase 6 0.0083 0.2036 0.4824
Trypanosoma cruzi Peptide deformylase 2, putative 0.0099 0.2774 0.6572
Echinococcus multilocularis histone deacetylase 0.0083 0.2036 0.4824
Onchocerca volvulus Histone deacetylase 10 homolog 0.0038 0 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0083 0.2036 0.4824
Trypanosoma cruzi histone deacetylase, putative 0.0083 0.2036 0.4824
Echinococcus granulosus histone deacetylase 6 0.0083 0.2036 0.4824
Trypanosoma brucei histone deacetylase 1 0.0132 0.4221 1
Treponema pallidum polypeptide deformylase (def) 0.0261 1 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0261 1 0.5
Echinococcus granulosus histone deacetylase 0.0083 0.2036 0.4824
Leishmania major histone deacetylase, putative 0.0132 0.4221 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0132 0.4221 0.5
Echinococcus multilocularis histone deacetylase 6 0.0083 0.2036 0.4824
Trichomonas vaginalis histone deacetylase, putative 0.0132 0.4221 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0132 0.4221 0.5
Trypanosoma brucei histone deacetylase, putative 0.0083 0.2036 0.4824
Brugia malayi histone deacetylase 3 (HD3) 0.0132 0.4221 1
Toxoplasma gondii histone deacetylase HDAC1 0.0083 0.2036 0.2036
Trypanosoma cruzi histone deacetylase 1, putative 0.0132 0.4221 1
Schistosoma mansoni histone deacetylase 4 5 0.0083 0.2036 0.4824
Trichomonas vaginalis histone deacetylase, putative 0.0132 0.4221 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.09 uM Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferation after 24 hrs by SRB assay ChEMBL. 20850308
IC50 (functional) = 6.34 uM Cytotoxicity against human MCF7 cells assessed as inhibition of cell proliferation after 24 hrs by SRB assay ChEMBL. 20850308

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20850308

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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