Detailed information for compound 333939

Basic information

Technical information
  • TDR Targets ID: 333939
  • Name: 1-[2-[(2-fluorophenyl)-phenylmethyl]sulfanyle thyl]-2-methyl-5-nitroimidazole
  • MW: 371.429 | Formula: C19H18FN3O2S
  • H donors: 0 H acceptors: 3 LogP: 4.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1C(c1ccccc1)SCCn1c(C)ncc1[N+](=O)[O-]
  • InChi: 1S/C19H18FN3O2S/c1-14-21-13-18(23(24)25)22(14)11-12-26-19(15-7-3-2-4-8-15)16-9-5-6-10-17(16)20/h2-10,13,19H,11-12H2,1H3
  • InChiKey: ZDIIEBPKDXMIQO-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[2-[(2-fluorophenyl)-phenyl-methyl]sulfanylethyl]-2-methyl-5-nitro-imidazole
  • 1-[2-[[(2-fluorophenyl)-phenylmethyl]thio]ethyl]-2-methyl-5-nitroimidazole
  • 1-[2-[[(2-fluorophenyl)-phenyl-methyl]thio]ethyl]-2-methyl-5-nitro-imidazole
  • 1H-Imidazole, 1-[2-[[(2-fluorophenyl)phenylmethyl]thio]ethyl]-2-methyl-5-nitro-
  • AIDS-293228
  • AIDS293228

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
Plasmodium vivax unspecified product 0.0112 0.3016 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0023 0.0186 0.0617
Plasmodium vivax plasmepsin IV, putative 0.0074 0.18 0.5967
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0023 0.0186 0.1034
Plasmodium vivax unspecified product 0.0105 0.2779 0.9213
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0023 0.0186 0.0617
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0308 0.9257 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0074 0.18 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0074 0.18 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0074 0.18 1
Plasmodium vivax hypothetical protein, conserved 0.0023 0.0186 0.0617
Schistosoma mansoni cathepsin D (A01 family) 0.0074 0.18 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0023 0.0186 0.0617
Loa Loa (eye worm) hypothetical protein 0.0023 0.0186 0.1034
Loa Loa (eye worm) hypothetical protein 0.0023 0.0186 0.1034
Toxoplasma gondii histone lysine-specific demethylase 0.0023 0.0186 0.1034
Plasmodium vivax hypothetical protein, conserved 0.0023 0.0186 0.0617
Loa Loa (eye worm) hypothetical protein 0.0023 0.0186 0.1034
Plasmodium falciparum plasmepsin IV 0.0074 0.18 0.5967
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0074 0.18 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0023 0.0186 0.0617
Toxoplasma gondii aspartyl protease ASP1 0.0074 0.18 1
Schistosoma mansoni amine oxidase 0.0023 0.0186 0.1034
Loa Loa (eye worm) hypothetical protein 0.0023 0.0186 0.1034
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0023 0.0186 0.1034
Chlamydia trachomatis protoporphyrinogen oxidase 0.0023 0.0186 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0186 0.1034
Schistosoma mansoni cathepsin D (A01 family) 0.0074 0.18 1
Onchocerca volvulus 0.0023 0.0186 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0023 0.0186 0.0617
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0074 0.18 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0023 0.0186 0.1034
Trypanosoma cruzi UDP-galactopyranose mutase 0.0023 0.0186 0.5
Plasmodium falciparum cysteine proteinase falcipain 1 0.0112 0.3016 1
Plasmodium falciparum plasmepsin I 0.0074 0.18 0.5967
Brugia malayi amine oxidase, flavin-containing family protein 0.0023 0.0186 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0186 0.1034
Plasmodium falciparum plasmepsin II 0.0074 0.18 0.5967
Plasmodium vivax aspartyl proteinase, putative 0.0074 0.18 0.5967
Plasmodium vivax vivapain-1 0.0112 0.3016 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0023 0.0186 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0332 1 1
Brugia malayi SWIRM domain containing protein 0.0023 0.0186 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0074 0.18 0.5
Plasmodium falciparum plasmepsin VI 0.0074 0.18 0.5967
Leishmania major UDP-galactopyranose mutase 0.0023 0.0186 0.5
Schistosoma mansoni amine oxidase 0.0023 0.0186 0.1034
Loa Loa (eye worm) hypothetical protein 0.0074 0.18 1
Brugia malayi hypothetical protein 0.0023 0.0186 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0023 0.0186 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 100 uM Concentration required to reduce the viability of mock-infected cells by 50%; determined by MTT method. ChEMBL. 15974590
CC50 (functional) > 100 uM Concentration required to reduce the viability of mock-infected cells by 50%; determined by MTT method. ChEMBL. 15974590
EC50 (functional) = 5 uM Concentration required to protect MT-4 cells from HIV-1 induced cytopathogenicity by 50%; determined by MTT method ChEMBL. 15974590
EC50 (functional) = 5 uM Concentration required to protect MT-4 cells from HIV-1 induced cytopathogenicity by 50%; determined by MTT method ChEMBL. 15974590
SI (functional) > 20 Selective index as the ratio of CC50 and EC50 ChEMBL. 15974590

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15974590

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.