Detailed information for compound 1448053

Basic information

Technical information
  • TDR Targets ID: 1448053
  • Name: 5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-2H -1,2,4-triazole-3-thione
  • MW: 318.222 | Formula: C12H13Cl2N3OS
  • H donors: 0 H acceptors: 2 LogP: 3.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)OCCCc1nnc(n1C)S
  • InChi: 1S/C12H13Cl2N3OS/c1-17-11(15-16-12(17)19)3-2-6-18-10-5-4-8(13)7-9(10)14/h4-5,7H,2-3,6H2,1H3,(H,16,19)
  • InChiKey: QIDAXTYIYSQLDS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[3-(2,4-Dichloro-phenoxy)-propyl]-4-methyl-4H-[1,2,4]triazole-3-thiol
  • SBB009425
  • ZINC02536720
  • BAS 12774086
  • MLS000718635
  • SMR000290903

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Trypanosoma brucei hypothetical protein, conserved Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 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
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania major hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
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
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania donovani HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi TAR-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
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Trypanosoma congolense HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0377 0.1065 0.104
Trypanosoma cruzi fatty acid desaturase, putative 0.2872 0.8827 0.8824
Loa Loa (eye worm) hypothetical protein 0.0377 0.1065 0.1202
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.0691 0.0665
Brugia malayi Fatty acid desaturase family protein 0.0377 0.1065 0.1202
Leishmania major delta-4 fatty acid desaturase 0.0377 0.1065 0.104
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.0691 0.0665
Leishmania major hypothetical protein, conserved 0.0257 0.0691 0.0665
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0377 0.1065 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.013 0.0143
Leishmania major delta-12 fatty acid desaturase 0.0377 0.1065 0.104
Mycobacterium ulcerans hypothetical protein 0.0377 0.1065 1
Loa Loa (eye worm) FAT-3 protein 0.0377 0.1065 0.1202
Brugia malayi Fatty acid desaturase family protein 0.0377 0.1065 0.1202
Onchocerca volvulus 0.0377 0.1065 0.1061
Onchocerca volvulus 0.0114 0.0246 0.0242
Loa Loa (eye worm) glutaminase 2 0.033 0.0919 0.1037
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0377 0.1065 0.104
Trypanosoma cruzi fatty acid desaturase, putative 0.3249 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.013 0.1186
Plasmodium falciparum stearoyl-CoA desaturase 0.2872 0.8827 0.5
Loa Loa (eye worm) glutaminase 0.033 0.0919 0.1037
Onchocerca volvulus 0.0286 0.0782 0.0778
Leishmania major fatty acid desaturase, putative 0.0377 0.1065 0.104
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.0028 0.0223
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0377 0.1065 0.104
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0377 0.1065 1
Trypanosoma brucei hypothetical protein, conserved 0.0257 0.0691 0.0665
Mycobacterium ulcerans electron transfer protein FdxB 0.0377 0.1065 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0028 0.0027
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0377 0.1065 1
Schistosoma mansoni alpha glucosidase 0.0044 0.0028 0.0223
Mycobacterium ulcerans hypothetical protein 0.0377 0.1065 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0674 0.0759
Schistosoma mansoni alpha-glucosidase 0.0169 0.0419 0.391
Brugia malayi glutaminase DH11.1 0.033 0.0919 0.1037
Brugia malayi Delta5 fatty acid desaturase 0.0377 0.1065 0.1202
Brugia malayi RNA binding protein 0.0076 0.013 0.0143
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.2938 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.0028 0.0261
Schistosoma mansoni tar DNA-binding protein 0.0076 0.013 0.1186
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0377 0.1065 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.013 0.0143
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.0028 0.0081
Leishmania major delta-5 fatty acid desaturase 0.0377 0.1065 0.104
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.0504 0.0567
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.0504 0.4734
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0377 0.1065 0.104
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0782 0.8462
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0377 0.1065 0.104
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0377 0.1065 0.5
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0377 0.1065 0.104
Onchocerca volvulus 0.3249 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.013 0.0143
Echinococcus granulosus tar DNA binding protein 0.0076 0.013 0.122
Schistosoma mansoni tar DNA-binding protein 0.0076 0.013 0.1186
Leishmania major fatty acid desaturase, putative 0.0377 0.1065 0.104
Echinococcus granulosus Fatty acid desaturase type 1 0.0377 0.1065 1
Trypanosoma brucei fatty acid desaturase, putative 0.3249 1 1
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0377 0.1065 0.104
Schistosoma mansoni alpha-glucosidase 0.0169 0.0419 0.391
Schistosoma mansoni glutaminase 0.033 0.0919 0.8625
Brugia malayi Pre-SET motif family protein 0.0251 0.0674 0.0759
Loa Loa (eye worm) RNA binding protein 0.0076 0.013 0.0143
Trypanosoma brucei delta-4 fatty acid desaturase 0.0377 0.1065 0.104
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0504 0.1704
Onchocerca volvulus 0.3249 1 1
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0377 0.1065 0.104
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.2872 0.8827 1
Trichomonas vaginalis glutaminase, putative 0.033 0.0919 1
Leishmania major fatty-acid desaturase, putative 0.3249 1 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0377 0.1065 1
Loa Loa (eye worm) fatty acid desaturase 0.0377 0.1065 0.1202
Trypanosoma cruzi fatty acid desaturase, putative 0.2872 0.8827 0.8824
Loa Loa (eye worm) fatty acid desaturase 0.0377 0.1065 0.1202
Trypanosoma cruzi fatty acid desaturase, putative 0.0377 0.1065 0.104
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0028 0.0027
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0377 0.1065 0.104
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0028 0.5
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0377 0.1065 0.3615
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0377 0.1065 0.104
Loa Loa (eye worm) acyl-CoA desaturase 0.2872 0.8827 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0004 0.0039
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0377 0.1065 1
Mycobacterium tuberculosis Probable conserved membrane protein 0.0377 0.1065 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0504 0.1704
Trypanosoma cruzi fatty acid desaturase, putative 0.0377 0.1065 0.104
Brugia malayi TAR-binding protein 0.0076 0.013 0.0143
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0377 0.1065 0.3615
Schistosoma mansoni tar DNA-binding protein 0.0076 0.013 0.1186
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0377 0.1065 0.104
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0377 0.1065 0.3615
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.0504 0.0567
Schistosoma mansoni tar DNA-binding protein 0.0076 0.013 0.1186
Leishmania major delta-6 fatty acid desaturase 0.0377 0.1065 0.104
Echinococcus multilocularis tar DNA binding protein 0.0076 0.013 0.0429
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0377 0.1065 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0028 0.5
Brugia malayi acyl-CoA desaturase 0.2872 0.8827 1
Schistosoma mansoni fatty acid desaturase 0.0377 0.1065 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 7.506 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activators of 5'UTR Stem-Loop Driven Prion Protein mRNA Translation in H4 Neuroglioblastoma Cells. (Class of assay: confirmatory) [Related pubchem assays: 1829 (Project Summary), 1814 (Primary HTS)] ChEMBL. No reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 14.575 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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