Detailed information for compound 1441899

Basic information

Technical information
  • TDR Targets ID: 1441899
  • Name: 3-[(4-bromophenyl)methylsulfanyl]-2H-1,2,4-tr iazole
  • MW: 270.149 | Formula: C9H8BrN3S
  • H donors: 1 H acceptors: 2 LogP: 3.02 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)CSc1n[nH]cn1
  • InChi: 1S/C9H8BrN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
  • InChiKey: MFKCRIBACYXHRI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(4-bromophenyl)methylthio]-2H-1,2,4-triazole
  • 3-[(4-bromobenzyl)thio]-2H-1,2,4-triazole
  • STOCK2S-63054
  • SMR000104571
  • ST5143117
  • ZINC00118889
  • MLS000108618
  • EU-0018696
  • BIM-0035311.P001
  • ZINC00266965
  • CBMicro_035406
  • 3-(4-Bromo-benzylsulfanyl)-4H-[1,2,4]triazole
  • AIDS-225013
  • AIDS225013
  • BIM-0039661.P001
  • CBMicro_039520

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0036 0.381 1
Schistosoma mansoni multidrug resistance protein 0.0036 0.381 0.381
Schistosoma mansoni smdr2 0.0036 0.381 0.381
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0036 0.381 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0036 0.381 1
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0012 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0036 0.381 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0036 0.381 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.0036 0.381 0.381
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0036 0.3689 0.3689
Loa Loa (eye worm) hypothetical protein 0.0036 0.381 0.381
Leishmania major ATP-binding cassette protein subfamily G, member 6, putative 0.0034 0.3442 0.3873
Trichomonas vaginalis ABC transporter, putative 0.0036 0.381 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trichomonas vaginalis abcb9, putative 0.0036 0.381 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0036 0.381 1
Trypanosoma brucei ATP-binding cassette protein, putative 0.0034 0.3442 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0036 0.381 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.3689 0.3689
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.0034 0.3442 0.3442
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0036 0.381 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0036 0.381 0.381
Echinococcus granulosus multidrug resistance protein 1 0.0036 0.381 0.381
Trichomonas vaginalis taga, putative 0.0036 0.381 1
Echinococcus multilocularis multidrug resistance protein 1 0.0025 0.2136 0.2136
Entamoeba histolytica P-glycoprotein-2, putative 0.0036 0.381 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0025 0.2136 0.5606
Echinococcus multilocularis ATP binding cassette sub family G 0.0034 0.3442 0.3442
Trichomonas vaginalis ABC transporter, putative 0.0036 0.381 1
Plasmodium falciparum multidrug resistance protein 1 0.0036 0.381 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0036 0.381 0.4287
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.8887 0.8887
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.0034 0.3442 0.9034
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0036 0.381 0.381
Entamoeba histolytica P-glycoprotein-2 0.0036 0.381 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Echinococcus granulosus multidrug resistance protein 1 0.0025 0.2136 0.2136
Trichomonas vaginalis abcb9, putative 0.0036 0.381 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0036 0.381 0.381
Echinococcus granulosus multidrug resistance protein 1 0.0036 0.381 0.381
Entamoeba histolytica P-glycoprotein-5 0.0036 0.381 1
Echinococcus granulosus ATP binding cassette sub family G 0.0034 0.3442 0.3442
Loa Loa (eye worm) multidrug resistance protein 3 0.0036 0.381 0.381
Entamoeba histolytica ABC transporter, putative 0.0034 0.3442 0.9034
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.8887 1
Schistosoma mansoni ABC transporter 0.0029 0.2655 0.2655
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0036 0.381 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.8887 1
Trypanosoma brucei ABC transporter, putative 0.0034 0.3442 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0036 0.381 0.381
Loa Loa (eye worm) hypothetical protein 0.0036 0.381 0.381
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0036 0.381 0.4287
Trichomonas vaginalis ABC transporter, putative 0.0036 0.381 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0036 0.3689 0.3689
Echinococcus multilocularis ATP binding cassette sub family G 0.0034 0.3442 0.3442
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0036 0.381 1
Echinococcus granulosus multidrug resistance protein 1 0.0025 0.2136 0.2136
Brugia malayi ABC transporter family protein 0.0036 0.381 0.381
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0036 0.381 1
Echinococcus multilocularis multidrug resistance protein 1 0.0036 0.381 0.381
Entamoeba histolytica P-glycoprotein-1 0.0036 0.381 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0036 0.381 1
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Brugia malayi multidrug resistance protein 3 0.0036 0.381 0.381
Echinococcus granulosus ATP binding cassette sub family G 0.0034 0.3442 0.3442
Giardia lamblia ABC transporter 0.0033 0.3321 1
Leishmania major p-glycoprotein 0.0036 0.381 0.4287
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0036 0.381 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0036 0.381 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.8887 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Schistosoma mansoni multidrug resistance protein 0.0036 0.381 0.381
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.8887 0.8887
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0036 0.381 1
Trypanosoma cruzi ATP-binding cassette protein, putative 0.0034 0.3442 1
Schistosoma mansoni multidrug resistance protein 0.0036 0.381 0.381
Echinococcus granulosus ATP binding cassette sub family G 0.0034 0.3442 0.3442
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0036 0.381 0.381
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0036 0.381 0.381
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0012 0 0.5
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.8887 0.8887
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0036 0.381 0.381
Entamoeba histolytica P-glycoprotein-2 0.0036 0.381 1
Schistosoma mansoni hypothetical protein 0.0028 0.2534 0.2534
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0036 0.381 0.381
Brugia malayi ABC transporter family protein 0.0029 0.2655 0.2655
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Plasmodium vivax ABC transporter G family member 2, putative 0.0034 0.3442 0.9034
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0036 0.381 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0034 0.3442 0.3873
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0036 0.381 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0036 0.381 1
Onchocerca volvulus 0.0036 0.381 0.5
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0012 0 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0036 0.381 0.381
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Mycobacterium tuberculosis Probable conserved transmembrane ATP-binding protein ABC transporter 0.0028 0.2534 0.2852
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0036 0.381 1
Loa Loa (eye worm) ABC transporter 0.0029 0.2655 0.2655
Trypanosoma cruzi ABC transporter, putative 0.0034 0.3442 1
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0036 0.381 1
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0012 0 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.8887 0.8887
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0034 0.3442 0.3873
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.8887 1
Brugia malayi TAR-binding protein 0.0076 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0036 0.381 0.381
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0036 0.381 1
Trichomonas vaginalis abcb9, putative 0.0036 0.381 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0036 0.381 0.381
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0034 0.3442 0.3873
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Trichomonas vaginalis ABC transporter, putative 0.0036 0.381 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0036 0.381 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0036 0.381 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0036 0.381 1
Echinococcus multilocularis ATP binding cassette sub family G 0.0034 0.3442 0.3442
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.8168 0.8168
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative 0.0034 0.3442 0.3873
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0036 0.381 1
Entamoeba histolytica P-glyco protein 6, putative 0.0036 0.381 1
Plasmodium falciparum ABC transporter G family member 2 0.0034 0.3442 0.9034
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0036 0.381 1
Entamoeba histolytica P-glycoprotein 5, putative 0.0036 0.381 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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