Detailed information for compound 283949

Basic information

Technical information
  • TDR Targets ID: 283949
  • Name: 4-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triaz ole-5-thione
  • MW: 227.234 | Formula: C9H7F2N3S
  • H donors: 0 H acceptors: 2 LogP: 1.71 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cc(cc(c1)F)Cn1cnnc1S
  • InChi: 1S/C9H7F2N3S/c10-7-1-6(2-8(11)3-7)4-14-5-12-13-9(14)15/h1-3,5H,4H2,(H,13,15)
  • InChiKey: YFAXSENCLWOFHJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(3,5-difluorobenzyl)-1H-1,2,4-triazole-5-thione

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Dopamine beta-hydroxylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni dopamine-beta-monooxygenase Get druggable targets OG5_129281 All targets in OG5_129281
Schistosoma japonicum ko:K00503 dopamine beta-monooxygenase [EC1.14.17.1], putative Get druggable targets OG5_129281 All targets in OG5_129281
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
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.1595 0.5614
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.1555 0.3099
Brugia malayi DOMON domain containing protein 0.0029 0.0264 0.0464
Mycobacterium tuberculosis Probable oxidoreductase 0.0226 0.7767 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0203 0.6905 0.8837
Plasmodium vivax glutathione reductase, putative 0.0089 0.2566 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0226 0.7767 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0074 0.1971 0.4015
Trichomonas vaginalis mercuric reductase, putative 0.0031 0.0353 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0031 0.0353 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0031 0.0353 0.5
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0031 0.0353 0.0353
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.1595 0.1595
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0031 0.0353 0.5
Schistosoma mansoni dopamine-beta-monooxygenase 0.0283 0.9912 0.9912
Giardia lamblia NADH oxidase lateral transfer candidate 0.0031 0.0353 0.5
Brugia malayi Bromodomain containing protein 0.0079 0.2163 0.4415
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0149 0.4848 1
Mycobacterium tuberculosis Probable reductase 0.0203 0.6905 0.8837
Loa Loa (eye worm) hypothetical protein 0.0043 0.08 0.165
Loa Loa (eye worm) DOMON domain-containing protein 0.0029 0.0264 0.0545
Schistosoma mansoni hypothetical protein 0.0038 0.0611 0.0611
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0149 0.4848 0.4848
Loa Loa (eye worm) hypothetical protein 0.0045 0.0876 0.1807
Plasmodium falciparum thioredoxin reductase 0.0089 0.2566 1
Loa Loa (eye worm) DOMON domain-containing protein 0.0029 0.0264 0.0545
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0203 0.6905 0.8837
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1595 1
Loa Loa (eye worm) DOMON domain-containing protein 0.0029 0.0264 0.0545
Plasmodium vivax thioredoxin reductase, putative 0.0089 0.2566 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0031 0.0353 0.058
Toxoplasma gondii thioredoxin reductase 0.0089 0.2566 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.1595 0.3184
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0149 0.4848 1
Loa Loa (eye worm) glutathione reductase 0.0089 0.2566 0.5293
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0611 0.112
Brugia malayi Bromodomain containing protein 0.004 0.0703 0.1377
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0611 0.0611
Loa Loa (eye worm) hypothetical protein 0.0149 0.4848 1
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0149 0.4848 1
Plasmodium falciparum glutathione reductase 0.0089 0.2566 1
Schistosoma mansoni bromodomain containing protein 0.0066 0.1697 0.1697
Brugia malayi DOMON domain containing protein 0.0029 0.0264 0.0464
Entamoeba histolytica hypothetical protein 0.0038 0.0611 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1595 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0203 0.6905 0.8837
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0076 0.0076
Onchocerca volvulus 0.0029 0.0264 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0226 0.7767 1
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0149 0.4848 1
Leishmania major trypanothione reductase 0.0089 0.2566 1
Onchocerca volvulus 0.0029 0.0264 0.5
Brugia malayi hypothetical protein 0.0038 0.0611 0.1185
Entamoeba histolytica hypothetical protein 0.0038 0.0611 0.5
Schistosoma mansoni peptidylglycine monooxygenase 0.0149 0.4848 0.4848
Entamoeba histolytica hypothetical protein 0.0038 0.0611 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.009 0.2586 0.526
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0089 0.2566 0.2985
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0226 0.7767 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0031 0.0353 0.058
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0031 0.0353 0.0648
Brugia malayi Thioredoxin reductase 0.0089 0.2566 0.5252
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.1595 0.5614
Loa Loa (eye worm) thioredoxin reductase 0.0089 0.2566 0.5293
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.1595 0.1595
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0031 0.0353 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0076 0.2056 0.4191
Brugia malayi DOMON domain containing protein 0.0029 0.0264 0.0464
Trypanosoma brucei trypanothione reductase 0.0089 0.2566 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0203 0.6905 0.8837
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0609 0.1116
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1595 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0611 0.112
Entamoeba histolytica hypothetical protein 0.0038 0.0611 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.1595 0.1676
Brugia malayi glutathione reductase 0.0089 0.2566 0.5252
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.1555 0.3099
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0203 0.6905 0.8837
Loa Loa (eye worm) hypothetical protein 0.0149 0.4848 1
Brugia malayi PHD-finger family protein 0.0026 0.017 0.0269
Loa Loa (eye worm) hypothetical protein 0.004 0.0706 0.1456
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0609 0.1116
Echinococcus granulosus thioredoxin glutathione reductase 0.009 0.2586 0.526
Loa Loa (eye worm) hypothetical protein 0.0074 0.1993 0.4111
Trypanosoma cruzi trypanothione reductase, putative 0.0089 0.2566 1
Treponema pallidum NADH oxidase 0.0031 0.0353 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.1595 0.3184

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 uM Inhibitory activity was determined against bovine dopamine beta-hydroxylase(DBH) ChEMBL. 2299645
IC50 (binding) = 1 uM Inhibitory activity was determined against bovine dopamine beta-hydroxylase(DBH) ChEMBL. 2299645

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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