Detailed information for compound 250909

Basic information

Technical information
  • TDR Targets ID: 250909
  • Name: 1-(5-bromopyridin-2-yl)-3-[2-(4-hydroxyphenyl )ethyl]thiourea
  • MW: 352.249 | Formula: C14H14BrN3OS
  • H donors: 2 H acceptors: 2 LogP: 3.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: S/C(=N\CCc1ccc(cc1)O)/Nc1ccc(cn1)Br
  • InChi: 1S/C14H14BrN3OS/c15-11-3-6-13(17-9-11)18-14(20)16-8-7-10-1-4-12(19)5-2-10/h1-6,9,19H,7-8H2,(H2,16,17,18,20)
  • InChiKey: UAUYJJLEWDLTLK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(5-bromo-2-pyridyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
  • 3-(5-bromopyridin-2-yl)-1-[2-(4-hydroxyphenyl)ethyl]thiourea
  • 3-(5-bromo-2-pyridyl)-1-[2-(4-hydroxyphenyl)ethyl]thiourea
  • HI-256
  • N-[2-(4-Hydroxyphenethyl)]-N'-[2-(5-bromopyridyl)]thiourea
  • AIDS-092464
  • AIDS092464

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
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 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0252 0.4931 0.4931
Loa Loa (eye worm) FAD binding domain-containing protein 0.0408 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0156 0.1817 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0408 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0202 0.3324 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0361 0.8493 0.8159
Chlamydia trachomatis sulfite reductase 0.0252 0.4931 0.5
Leishmania major p450 reductase, putative 0.0408 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0156 0.1817 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0408 1 1
Giardia lamblia Hypothetical protein 0.0361 0.8493 0.5
Trypanosoma cruzi p450 reductase, putative 0.0408 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0408 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0202 0.3324 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0408 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0156 0.1817 0.5
Brugia malayi FAD binding domain containing protein 0.0408 1 1
Leishmania major cytochrome P450 reductase, putative 0.0361 0.8493 0.8159
Loa Loa (eye worm) FAD binding domain-containing protein 0.0252 0.4931 0.3805
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0408 1 1
Brugia malayi FAD binding domain containing protein 0.0252 0.4931 0.3805
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0408 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0361 0.8493 0.8159
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0408 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0408 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0408 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0408 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0408 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0408 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0361 0.8493 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0205 0.3425 0.3425
Treponema pallidum flavodoxin 0.0156 0.1817 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0156 0.1817 0.5
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0156 0.1817 0.1817
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0408 1 0.5
Schistosoma mansoni diflavin oxidoreductase 0.0202 0.3324 0.3324
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0408 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0408 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0408 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0408 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0156 0.1817 0.5
Loa Loa (eye worm) hypothetical protein 0.0408 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0 Selectivity index of the compound was determined ChEMBL. 11229762
CC50 (functional) > 100 uM Cytotoxic concentration was evaluated against human peripheral blood mononuclear cells (PBMC) ChEMBL. 11229762
IC50 (functional) = 0.007 uM Tested for the ability to inhibit the replication of HIV-1 strain HTLV IIIB in human peripheral blood mononuclear cells (PBMC) ChEMBL. 11229762
IC50 (binding) = 0.07 uM Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse transcriptase) ChEMBL. 11229762
IC50 (binding) = 0.07 uM Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse transcriptase) ChEMBL. 11229762
IC50 (functional) = 16.8 uM Inhibition of IgE receptor/FcERI mediated leukotriene release from rat RBL-2H3 cells ChEMBL. 12565956
IC50 (binding) > 100 uM Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutations in RT (reverse transcriptase) ChEMBL. 11229762
IC50 (binding) > 100 uM Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutations in RT (reverse transcriptase) ChEMBL. 11229762

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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