Detailed information for compound 616103

Basic information

Technical information
  • TDR Targets ID: 616103
  • Name: 5-[[4-(2-fluorophenyl)piperazin-1-yl]-(3-meth oxyphenyl)methyl]-2-methyl-[1,3]thiazolo[2,3- e][1,2,4]triazol-6-ol
  • MW: 453.532 | Formula: C23H24FN5O2S
  • H donors: 1 H acceptors: 3 LogP: 4.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C(c1sc2n(c1O)nc(n2)C)N1CCN(CC1)c1ccccc1F
  • InChi: 1S/C23H24FN5O2S/c1-15-25-23-29(26-15)22(30)21(32-23)20(16-6-5-7-17(14-16)31-2)28-12-10-27(11-13-28)19-9-4-3-8-18(19)24/h3-9,14,20,30H,10-13H2,1-2H3
  • InChiKey: FUPTTWWZXCHQSM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-2-methyl-thiazolo[2,3-e][1,2,4]triazol-6-ol
  • 5-[[4-(2-fluorophenyl)-1-piperazinyl]-(3-methoxyphenyl)methyl]-2-methyl-6-thiazolo[2,3-e][1,2,4]triazolol
  • MLS000101786
  • SMR000016382

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
Echinococcus granulosus voltage gated potassium channel 0.001 0.1028 0.1145
Echinococcus multilocularis voltage gated potassium channel 0.001 0.1028 0.1145
Schistosoma mansoni diflavin oxidoreductase 0.0012 0.1808 0.1808
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0025 0.5892 0.6566
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0035 0.8972 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0015 0.2791 0.2791
Trypanosoma cruzi p450 reductase, putative 0.0025 0.5892 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.001 0.1028 0.1145
Brugia malayi FAD binding domain containing protein 0.0015 0.2791 0.3111
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0035 0.8972 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0022 0.497 0.6034
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0025 0.5892 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0025 0.5892 0.7153
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0035 0.8972 1
Leishmania major cytochrome P450 reductase, putative 0.0022 0.497 0.8159
Toxoplasma gondii flavodoxin domain-containing protein 0.0012 0.1808 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0025 0.5892 0.6566
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0032 0.8236 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.001 0.0887 0.1077
Schistosoma mansoni NADPH flavin oxidoreductase 0.0013 0.187 0.187
Schistosoma mansoni voltage-gated potassium channel 0.001 0.1028 0.1028
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0025 0.5892 1
Entamoeba histolytica type A flavoprotein, putative 0.001 0.0887 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0025 0.5892 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0025 0.5892 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0025 0.5892 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0025 0.5892 0.6566
Giardia lamblia Nitric oxide synthase, inducible 0.0022 0.497 0.5
Entamoeba histolytica type A flavoprotein, putative 0.001 0.0887 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0025 0.5892 1
Brugia malayi FAD binding domain containing protein 0.0025 0.5892 0.6566
Entamoeba histolytica type A flavoprotein, putative 0.001 0.0887 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0025 0.5892 0.6566
Chlamydia trachomatis sulfite reductase 0.0015 0.2791 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.7495 0.8354
Schistosoma mansoni voltage-gated potassium channel 0.001 0.1028 0.1028
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.001 0.1028 0.1145
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0025 0.5892 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0025 0.5892 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0035 0.8972 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.5892 0.6566
Loa Loa (eye worm) FAD binding domain-containing protein 0.0025 0.5892 0.6566
Toxoplasma gondii flavodoxin domain-containing protein 0.0012 0.1808 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0025 0.5892 1
Brugia malayi flavodoxin family protein 0.001 0.0887 0.0989
Loa Loa (eye worm) FAD binding domain-containing protein 0.0015 0.2791 0.3111
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0025 0.5892 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.001 0.1028 0.1145
Echinococcus multilocularis methionine synthase reductase 0.0015 0.2791 0.3111
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0025 0.5892 1
Brugia malayi flavodoxin family protein 0.0025 0.5892 0.6566
Giardia lamblia Hypothetical protein 0.0022 0.497 0.5
Plasmodium vivax flavodoxin domain containing protein 0.0022 0.497 0.8159
Trichomonas vaginalis NADPH cytochrome P450, putative 0.001 0.0887 0.1077
Loa Loa (eye worm) hypothetical protein 0.001 0.1028 0.1145
Echinococcus granulosus methionine synthase reductase 0.0015 0.2791 0.3111
Entamoeba histolytica type A flavoprotein, putative 0.001 0.0887 0.5
Leishmania major p450 reductase, putative 0.0025 0.5892 1
Schistosoma mansoni voltage-gated potassium channel 0.0038 1 1
Treponema pallidum flavodoxin 0.001 0.0887 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0032 0.8236 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.001 0.0887 0.1077
Trichomonas vaginalis NADPH cytochrome P450, putative 0.001 0.0887 0.1077
Entamoeba histolytica type A flavoprotein, putative 0.001 0.0887 0.5
Loa Loa (eye worm) flavodoxin family protein 0.001 0.0887 0.0989
Schistosoma mansoni cytochrome P450 reductase 0.0025 0.5892 0.5892

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 112.219 um PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)] ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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