Detailed information for compound 506432

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 286.112 | Formula: C8H7BrF3NS
  • H donors: 1 H acceptors: 0 LogP: 3.24 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cc2c(s1)CC(NC2)C(F)(F)F
  • InChi: 1S/C8H7BrF3NS/c9-7-1-4-3-13-6(8(10,11)12)2-5(4)14-7/h1,6,13H,2-3H2
  • InChiKey: CTXTUPIYZQFLBO-UHFFFAOYSA-N  


Substructure search Similarity search

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
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0249 0.0976 0.2611
Giardia lamblia Phosphatidylinositol 4-kinase 0.0176 0.049 0.9122
Loa Loa (eye worm) phosphofructokinase 0.0108 0.0035 0.0093
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0108 0.0035 0.0355
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0662 0.3737 0.3737
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0249 0.0976 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0183 0.0537 0.3603
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0176 0.049 0.1311
Echinococcus multilocularis 6 phosphofructokinase 0.0108 0.0035 0.0035
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0176 0.049 0.9122
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0249 0.0976 0.2611
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0183 0.0537 0.3603
Plasmodium falciparum phosphatidylinositol 4-kinase 0.0176 0.049 0.9122
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0183 0.0537 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0537 0.1437
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0183 0.0537 0.5502
Echinococcus multilocularis geminin 0.0166 0.0422 0.0422
Loa Loa (eye worm) 6-phosphofructokinase 0.0108 0.0035 0.0093
Echinococcus granulosus 6 phosphofructokinase 0.0108 0.0035 0.0093
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0183 0.0537 0.3603
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0256 0.1027 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0183 0.0537 0.3603
Brugia malayi 6-phosphofructokinase 0.0108 0.0035 0.0093
Brugia malayi phosphofructokinase 0.0108 0.0035 0.0093
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0249 0.0976 1
Schistosoma mansoni phosphatidylinositol 4-kinase type-II 0.0662 0.3737 1
Mycobacterium ulcerans DNA-3-methyladenine glycosylase I TagA 0.0326 0.149 1
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.0035 0.0233
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0249 0.0976 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0183 0.0537 0.0537
Loa Loa (eye worm) 6-phosphofructokinase 0.0108 0.0035 0.0093
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0662 0.3737 1
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0326 0.149 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0176 0.049 0.1311
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0662 0.3737 0.3737
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0183 0.0537 0.5502
Loa Loa (eye worm) hypothetical protein 0.0662 0.3737 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0183 0.0537 0.5502
Loa Loa (eye worm) phosphatidylinositol 3 0.0662 0.3737 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0662 0.3737 1
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0249 0.0976 0.2611
Entamoeba histolytica phosphofructokinase, putative 0.0108 0.0035 0.0355
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0183 0.0537 0.5502
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0176 0.049 0.5019
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0183 0.0537 0.3603
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.0035 0.0233
Leishmania major phosphatidylinositol 3-kinase, putative 0.0183 0.0537 0.5502
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0176 0.049 0.1311
Entamoeba histolytica hypothetical protein 0.0183 0.0537 0.5502
Mycobacterium tuberculosis Probable DNA-3-methyladenine glycosylase I TagA (tag I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0162 0.0393 1
Brugia malayi 6-phosphofructokinase 0.0108 0.0035 0.0093
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0183 0.0537 0.1437
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0183 0.0537 0.5502
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0183 0.0537 0.5502
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.0035 0.0233
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0183 0.0537 0.3603
Loa Loa (eye worm) phosphatidylinositol 3 0.0662 0.3737 1
Mycobacterium leprae PROBABLE DNA-3-METHYLADENINE GLYCOSYLASE I TAGA (TAG I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0162 0.0393 1
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.0035 0.0233
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0183 0.0537 0.1437
Echinococcus multilocularis 0.0176 0.049 0.049
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0183 0.0537 0.3603
Echinococcus granulosus phosphatidylinositol 4 kinase beta 0.0176 0.049 0.1311
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0183 0.0537 0.1437
Schistosoma mansoni hypothetical protein 0.0166 0.0422 0.113
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0108 0.0035 0.5
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0183 0.0537 0.1437
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0183 0.0537 0.5502
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0108 0.0035 0.0355
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0168 0.0439 0.4275
Schistosoma mansoni 6-phosphofructokinase 0.0108 0.0035 0.0093
Entamoeba histolytica phosphofructokinase, putative 0.0108 0.0035 0.0355
Onchocerca volvulus 0.0662 0.3737 0.5
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0326 0.149 1
Leishmania major ATP-dependent phosphofructokinase 0.0108 0.0035 0.0355
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0249 0.0976 1
Entamoeba histolytica phosphofructokinase, putative 0.0108 0.0035 0.0355
Leishmania major phosphatidylinositol 4-kinase, putative 0.0176 0.049 0.5019
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0183 0.0537 0.0537
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0176 0.049 0.5019
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0183 0.0537 0.523
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0183 0.0537 0.1437
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0183 0.0537 0.5502
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0108 0.0035 0.0883
Loa Loa (eye worm) phosphatidylinositol 3 0.0183 0.0537 0.1437
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0662 0.3737 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0183 0.0537 0.1437
Onchocerca volvulus 0.0662 0.3737 0.5
Echinococcus granulosus geminin 0.0166 0.0422 0.113
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0183 0.0537 1
Schistosoma mansoni hypothetical protein 0.0166 0.0422 0.113
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0183 0.0537 0.1437
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0183 0.0537 0.1437
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0183 0.0537 0.3603
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0249 0.0976 1
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0176 0.049 0.5019
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0249 0.0976 0.2611
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0249 0.0976 0.0976
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0183 0.0537 0.1437
Schistosoma mansoni 6-phosphofructokinase 0.0108 0.0035 0.0093
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0183 0.0537 0.5502
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0662 0.3737 1
Loa Loa (eye worm) phosphatidylinositol kinase 0.0662 0.3737 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0183 0.0537 0.3603
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0183 0.0537 1
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0249 0.0976 0.6548
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0108 0.0035 0.0883
Echinococcus multilocularis Zinc finger, PHD finger 0.0183 0.0537 0.0537
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0249 0.0976 0.6548
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0183 0.0537 0.5502

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 21 uM Inhibition of human PNMT by radiochemical assay ChEMBL. 18024134
Ki (binding) = 21 uM Inhibition of human PNMT by radiochemical assay ChEMBL. 18024134
Ki (binding) > 1000 uM Displacement of [3H]clonidine from adrenergic alpha1 receptor in Sprague-Dawley rat cortex ChEMBL. 18024134
Ratio Ki (binding) > 47 Selectivity of Ki for human PNMT over Ki for rat alpha2 adrenoreceptor ChEMBL. 18024134

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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