Detailed information for compound 1427011

Basic information

Technical information
  • TDR Targets ID: 1427011
  • Name: 2-fluoro-N-[[4-methyl-5-[2-oxo-2-(phenylmethy lamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]meth yl]benzamide
  • MW: 413.469 | Formula: C20H20FN5O2S
  • H donors: 2 H acceptors: 4 LogP: 2.02 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CSc1nnc(n1C)CNC(=O)c1ccccc1F)NCc1ccccc1
  • InChi: 1S/C20H20FN5O2S/c1-26-17(12-23-19(28)15-9-5-6-10-16(15)21)24-25-20(26)29-13-18(27)22-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,22,27)(H,23,28)
  • InChiKey: PJOSAGDZVASHLT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-fluoro-N-[[4-methyl-5-[[2-oxo-2-(phenylmethylamino)ethyl]thio]-1,2,4-triazol-3-yl]methyl]benzamide
  • N-[[5-[[2-(benzylamino)-2-keto-ethyl]thio]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluoro-benzamide
  • MLS000663572
  • N-[(5-{[2-(benzylamino)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide
  • SMR000294121
  • ZINC01119226
  • STK130539

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus segment polarity protein dishevelled 0.0018 0.0034 0.01
Schistosoma mansoni dishevelled 0.0018 0.0034 0.0005
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0031 0.009
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0031 0.0031
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0031 0.009
Echinococcus multilocularis musashi 0.0033 0.0305 0.0892
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0035 0.0352 0.1031
Echinococcus granulosus lamin 0.0033 0.0305 0.0892
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0305 0.0305
Schistosoma mansoni Smad4 0.0024 0.0156 0.0186
Echinococcus granulosus mothers against decapentaplegic 5 0.0024 0.0156 0.0455
Schistosoma mansoni tar DNA-binding protein 0.0194 0.3225 0.4756
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0018 0.0034 0.0005
Loa Loa (eye worm) RNA binding protein 0.0194 0.3225 0.3225
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0018 0.0034 0.01
Echinococcus granulosus GPCR family 2 0.018 0.297 0.8692
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0031 0.5
Schistosoma mansoni dep domain containing protein 0.0018 0.0034 0.0005
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0031 0.0031
Echinococcus granulosus Pleckstrin G protein interacting region 0.0018 0.0034 0.01
Echinococcus granulosus segment polarity protein dishevelled 0.0018 0.0034 0.01
Loa Loa (eye worm) hypothetical protein 0.0569 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0034 0.0034
Echinococcus granulosus geminin 0.0205 0.3417 1
Echinococcus multilocularis GPCR, family 2 0.018 0.297 0.8692
Schistosoma mansoni regulator of G protein signaling 0.0018 0.0034 0.0005
Echinococcus multilocularis segment polarity protein dishevelled 0.0018 0.0034 0.01
Brugia malayi RNA binding protein 0.0194 0.3225 0.3204
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0031 0.009
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.018 0.297 0.8692
Schistosoma mansoni hypothetical protein 0.0205 0.3417 0.5042
Echinococcus granulosus smad 0.0024 0.0156 0.0455
Toxoplasma gondii hypothetical protein 0.0018 0.0034 0.0029
Schistosoma mansoni smad1 5 8 and 0.0024 0.0156 0.0186
Loa Loa (eye worm) TAR-binding protein 0.0194 0.3225 0.3225
Schistosoma mansoni tar DNA-binding protein 0.0194 0.3225 0.4756
Schistosoma mansoni tar DNA-binding protein 0.0194 0.3225 0.4756
Echinococcus multilocularis regulator of G protein signaling 7 0.0018 0.0034 0.01
Echinococcus multilocularis lamin 0.0033 0.0305 0.0892
Echinococcus granulosus tar DNA binding protein 0.0194 0.3225 0.9439
Loa Loa (eye worm) transcription factor SMAD2 0.0357 0.6171 0.6171
Trichomonas vaginalis glutaminase, putative 0.0266 0.4524 0.5
Schistosoma mansoni hypothetical protein 0.0389 0.6746 1
Onchocerca volvulus 0.0033 0.0305 0.044
Brugia malayi MH1 domain containing protein 0.0024 0.0156 0.0125
Loa Loa (eye worm) hypothetical protein 0.0078 0.1135 0.1135
Brugia malayi hypothetical protein 0.0078 0.1135 0.1107
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.018 0.297 0.8692
Schistosoma mansoni glutaminase 0.0266 0.4524 0.6692
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0024 0.0156 0.0186
Echinococcus multilocularis segment polarity protein dishevelled 0.0018 0.0034 0.01
Plasmodium vivax ataxin-2 like protein, putative 0.0078 0.1135 1
Schistosoma mansoni lamin 0.0033 0.0305 0.0408
Onchocerca volvulus 0.0033 0.0305 0.044
Brugia malayi Calcitonin receptor-like protein seb-1 0.0569 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0034 0.0034
Mycobacterium ulcerans glutaminase 0.0266 0.4524 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0389 0.6746 0.6736
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.018 0.297 0.8692
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0018 0.0034 0.0003
Echinococcus multilocularis tar DNA binding protein 0.0194 0.3225 0.9439
Loa Loa (eye worm) hypothetical protein 0.018 0.297 0.297
Brugia malayi MH2 domain containing protein 0.0357 0.6171 0.6159
Brugia malayi hypothetical protein 0.0018 0.0034 0.0003
Loa Loa (eye worm) hypothetical protein 0.0032 0.0294 0.0294
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0018 0.0034 0.0003
Leishmania major hypothetical protein, conserved 0.0078 0.1135 1
Brugia malayi MH1 domain containing protein 0.0024 0.0156 0.0125
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0035 0.0352 0.1031
Echinococcus multilocularis Smad4 0.0024 0.0156 0.0455
Schistosoma mansoni tar DNA-binding protein 0.0194 0.3225 0.4756
Loa Loa (eye worm) hypothetical protein 0.0018 0.0034 0.0034
Brugia malayi regulator of G-protein signaling egl-10 0.0018 0.0034 0.0003
Schistosoma mansoni dishevelled 0.0018 0.0034 0.0005
Echinococcus granulosus TGF beta signal transducer SmadC 0.0024 0.0156 0.0455
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0358 0.6183 1
Brugia malayi DIX domain containing protein 0.0018 0.0034 0.0003
Brugia malayi RNA recognition motif domain containing protein 0.0194 0.3225 0.3204
Plasmodium falciparum ataxin-2 like protein, putative 0.0078 0.1135 1
Echinococcus granulosus Smad4 0.0024 0.0156 0.0455
Loa Loa (eye worm) MH2 domain-containing protein 0.0024 0.0156 0.0156
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0305 0.0275
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0305 0.0305
Brugia malayi Latrophilin receptor protein 2 0.018 0.297 0.2948
Brugia malayi MH2 domain containing protein 0.0024 0.0156 0.0125
Schistosoma mansoni hypothetical protein 0.018 0.297 0.4377
Echinococcus granulosus lamin dm0 0.0033 0.0305 0.0892
Loa Loa (eye worm) MH2 domain-containing protein 0.0357 0.6171 0.6171
Loa Loa (eye worm) hypothetical protein 0.0389 0.6746 0.6746
Loa Loa (eye worm) latrophilin receptor protein 2 0.018 0.297 0.297
Schistosoma mansoni smad1 5 8 and 0.0024 0.0156 0.0186
Schistosoma mansoni hypothetical protein 0.018 0.297 0.4377
Loa Loa (eye worm) DIX domain-containing protein 0.0018 0.0034 0.0034
Schistosoma mansoni lamin 0.0033 0.0305 0.0408
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0024 0.0156 0.0455
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0194 0.3225 0.3225
Brugia malayi MH2 domain containing protein 0.0024 0.0156 0.0125
Brugia malayi Smad1 0.0024 0.0156 0.0125
Toxoplasma gondii LsmAD domain-containing protein 0.0078 0.1135 1
Trypanosoma brucei PAB1-binding protein , putative 0.0078 0.1135 1
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0018 0.0034 0.0034
Brugia malayi hypothetical protein 0.0018 0.0034 0.0003
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0031 0.009
Echinococcus multilocularis lamin dm0 0.0033 0.0305 0.0892
Echinococcus multilocularis mothers against decapentaplegic 5 0.0024 0.0156 0.0455
Echinococcus granulosus regulator of G protein signaling 7 0.0018 0.0034 0.01
Schistosoma mansoni hypothetical protein 0.0035 0.0352 0.0478
Loa Loa (eye worm) MH1 domain-containing protein 0.0024 0.0156 0.0156
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.018 0.297 0.2948
Schistosoma mansoni intermediate filament proteins 0.0033 0.0305 0.0408
Brugia malayi glutaminase DH11.1 0.0266 0.4524 0.4507
Echinococcus multilocularis smad 0.0024 0.0156 0.0455
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0031 0.009
Loa Loa (eye worm) glutaminase 0.0266 0.4524 0.4524
Schistosoma mansoni smad 0.0024 0.0156 0.0186
Echinococcus granulosus intermediate filament protein 0.0033 0.0305 0.0892
Trypanosoma cruzi PAB1-binding protein , putative 0.0078 0.1135 1
Schistosoma mansoni hypothetical protein 0.0205 0.3417 0.5042
Loa Loa (eye worm) hypothetical protein 0.0358 0.6183 0.6183
Trypanosoma cruzi PAB1-binding protein , putative 0.0078 0.1135 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0569 1 1
Schistosoma mansoni smad1 5 8 and 0.0024 0.0156 0.0186
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.018 0.297 0.8692
Echinococcus multilocularis geminin 0.0205 0.3417 1
Loa Loa (eye worm) Smad1 0.0024 0.0156 0.0156
Schistosoma mansoni z-protein (S1r protein) 0.0018 0.0034 0.0005
Echinococcus multilocularis regulator of G protein signaling 7 0.0018 0.0034 0.01
Loa Loa (eye worm) glutaminase 2 0.0266 0.4524 0.4524
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0031 0.009
Schistosoma mansoni hypothetical protein 0.018 0.297 0.4377
Brugia malayi hypothetical protein 0.0051 0.0632 0.0603
Loa Loa (eye worm) hypothetical protein 0.0033 0.0305 0.0305
Brugia malayi intermediate filament protein 0.0033 0.0305 0.0275
Brugia malayi N-terminal motif family protein 0.0358 0.6183 0.6171
Schistosoma mansoni tar DNA-binding protein 0.0194 0.3225 0.4756
Brugia malayi TAR-binding protein 0.0194 0.3225 0.3204
Plasmodium falciparum ataxin-2 like protein, putative 0.0078 0.1135 1
Schistosoma mansoni hypothetical protein 0.018 0.297 0.4377
Echinococcus granulosus regulator of G protein signaling 7 0.0018 0.0034 0.01

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.4581 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.2944 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) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] 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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