Detailed information for compound 1374549

Basic information

Technical information
  • TDR Targets ID: 1374549
  • Name: N-(furan-2-ylmethyl)-2-[[4-methyl-5-[(4-methy lphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl] acetamide
  • MW: 372.441 | Formula: C18H20N4O3S
  • H donors: 1 H acceptors: 3 LogP: 2.08 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccco1)CSc1nnc(n1C)COc1ccc(cc1)C
  • InChi: 1S/C18H20N4O3S/c1-13-5-7-14(8-6-13)25-11-16-20-21-18(22(16)2)26-12-17(23)19-10-15-4-3-9-24-15/h3-9H,10-12H2,1-2H3,(H,19,23)
  • InChiKey: MPDJEIJGZVWQFI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-furylmethyl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • N-(2-furylmethyl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]acetamide
  • N-(furan-2-ylmethyl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanamide
  • ASN 03068412
  • MLS000121193
  • N-Furan-2-ylmethyl-2-(4-methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
  • SMR000118543
  • ZINC00933549
  • Oprea1_170437

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
Trichomonas vaginalis CAMK family protein kinase 0.02 0.6296 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.02 0.6296 0.6296
Plasmodium vivax thioredoxin reductase, putative 0.0037 0.0944 0.1549
Echinococcus granulosus N acetylgalactosamine kinase 0.0159 0.4951 0.4951
Mycobacterium ulcerans hypothetical protein 0.0126 0.3865 0.377
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0809 0.1192
Treponema pallidum galactokinase 0.0265 0.8426 0.9379
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0037 0.0944 0.0804
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0084 0.2496 0.238
Schistosoma mansoni serine/threonine protein kinase 0.02 0.6296 1
Trichomonas vaginalis diphosphomevalonate decarboxylase, putative 0.0048 0.1307 0.1879
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0282 0.8974 1
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.2982 0.4605
Toxoplasma gondii GHMP kinase, putative 0.0113 0.3445 0.6862
Echinococcus multilocularis geminin 0.0166 0.5159 0.5159
Trypanosoma cruzi homoserine kinase 0.0113 0.3445 0.3344
Leishmania major galactokinase-like protein 0.0314 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.02 0.6296 0.6239
Loa Loa (eye worm) hypothetical protein 0.0113 0.3445 0.5425
Trypanosoma cruzi fucose kinase, putative 0.0065 0.1871 0.1746
Trichomonas vaginalis galactokinase, putative 0.0159 0.4951 0.7811
Echinococcus granulosus Mevalonate galactokinase 0.0113 0.3445 0.3445
Trypanosoma cruzi galactokinase, putative 0.0314 1 1
Mycobacterium ulcerans diphosphomevalonate decarboxylase 0.0048 0.1307 0.1172
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0217 0.6835 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0013 0.0153 0.0153
Leishmania major homoserine kinase, putative 0.0113 0.3445 0.3344
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0159 0.4951 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0066 0.0066
Toxoplasma gondii histone lysine methyltransferase SET1 0.0062 0.1771 0.3372
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0094 0.2804 0.1953
Trypanosoma cruzi polo-like protein kinase, putative 0.02 0.6296 0.6239
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0013 0.0153 0.0153
Mycobacterium tuberculosis Probable homoserine kinase ThrB 0.0048 0.1307 0.1172
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0094 0.2804 0.2693
Echinococcus granulosus thioredoxin glutathione reductase 0.0037 0.096 0.096
Onchocerca volvulus 0.0048 0.1307 0.0908
Trypanosoma cruzi homoserine kinase 0.0113 0.3445 0.3344
Schistosoma mansoni mixed-lineage leukemia protein mll 0.007 0.2015 0.32
Giardia lamblia Diphosphomevalonate decarboxylase 0.0048 0.1307 0.1879
Trichomonas vaginalis galactokinase, putative 0.0048 0.1307 0.1879
Mycobacterium tuberculosis Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0169 0.5261 0.5188
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0.0944 0.0804
Schistosoma mansoni hypothetical protein 0.0166 0.5159 0.8194
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0066 0.0066
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0094 0.2804 0.2693
Giardia lamblia Mevalonate kinase 0.0113 0.3445 0.536
Mycobacterium ulcerans phosphomevalonate kinase 0.0113 0.3445 0.3344
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0084 0.2496 0.238
Trypanosoma cruzi mevalonate-diphosphate decarboxylase, putative 0.0048 0.1307 0.1172
Loa Loa (eye worm) hypothetical protein 0.0048 0.1307 0.1992
Trypanosoma cruzi mevalonate kinase, putative 0.0113 0.3445 0.3344
Echinococcus multilocularis N acetylgalactosamine kinase 0.0159 0.4951 0.4951
Mycobacterium tuberculosis Probable oxidoreductase 0.0094 0.2804 0.2693
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0084 0.2496 0.238
Schistosoma mansoni diphosphomevalonate decarboxylase 0.0048 0.1307 0.2075
Brugia malayi galactokinase family protein 0.0159 0.4951 0.785
Mycobacterium tuberculosis Possible D-alpha-D-heptose-7-phosphate kinase HddA 0.0113 0.3445 0.3344
Trichomonas vaginalis galactokinase, putative 0.0159 0.4951 0.7811
Entamoeba histolytica galactokinase, putative 0.0314 1 1
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0282 0.8974 0.8958
Trypanosoma cruzi fucose kinase, putative 0.0065 0.1871 0.1746
Trichomonas vaginalis galactokinase, putative 0.0159 0.4951 0.7811
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0282 0.8974 1
Leishmania major fucose kinase, putative 0.0048 0.1307 0.1172
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.02 0.6296 1
Toxoplasma gondii thioredoxin reductase 0.0037 0.0944 0.1649
Mycobacterium tuberculosis Probable dehydrogenase 0.0084 0.2496 0.238
Brugia malayi glutathione reductase 0.0037 0.0944 0.1444
Schistosoma mansoni galactokinase 0.0159 0.4951 0.7864
Trypanosoma cruzi galactokinase-like protein, putative 0.0265 0.8426 0.8402
Trichomonas vaginalis CAMK family protein kinase 0.02 0.6296 1
Echinococcus multilocularis galactokinase 0.0314 1 1
Plasmodium falciparum 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0169 0.5261 1
Trichomonas vaginalis CAMK family protein kinase 0.02 0.6296 1
Trichomonas vaginalis mevalonate kinase, putative 0.0048 0.1307 0.1879
Trichomonas vaginalis CAMK family protein kinase 0.02 0.6296 1
Plasmodium falciparum thioredoxin reductase 0.0037 0.0944 0.1549
Loa Loa (eye worm) thioredoxin reductase 0.0037 0.0944 0.141
Echinococcus multilocularis cpg binding protein 0.0035 0.087 0.087
Echinococcus multilocularis Mevalonate galactokinase 0.0113 0.3445 0.3445
Loa Loa (eye worm) glutathione reductase 0.0037 0.0944 0.141
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0084 0.2496 0.238
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0084 0.2496 0.1551
Mycobacterium ulcerans homoserine kinase 0.0113 0.3445 0.3344
Trypanosoma brucei galactokinase-like protein, putative 0.0202 0.6355 1
Echinococcus granulosus geminin 0.0166 0.5159 0.5159
Leishmania major mevalonate kinase, putative 0.0113 0.3445 0.3344
Schistosoma mansoni cpg binding protein 0.0035 0.087 0.1382
Trypanosoma cruzi galactokinase, putative 0.0314 1 1
Leishmania major phosphomevalonate kinase protein, putative 0.0113 0.3445 0.3344
Mycobacterium ulcerans mevalonate kinase, Erg12 0.0113 0.3445 0.3344
Brugia malayi diphosphomevalonate decarboxylase family protein 0.0048 0.1307 0.2023
Leishmania major mevalonate-diphosphate decarboxylase, putative 0.0048 0.1307 0.1172
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.2982 0.4605
Leishmania major fucose kinase, putative 0.0048 0.1307 0.1172
Treponema pallidum hypothetical protein 0.0282 0.8974 1
Trichomonas vaginalis CAMK family protein kinase 0.02 0.6296 1
Brugia malayi serine/threonine-protein kinase plk-2 0.02 0.6296 1
Giardia lamblia Kinase, PLK 0.02 0.6296 1
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0061 0.0032
Schistosoma mansoni kinase 0.0102 0.3068 0.4874
Mycobacterium tuberculosis Probable reductase 0.0084 0.2496 0.238
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0314 1 1
Schistosoma mansoni mevalonate kinase 0.0113 0.3445 0.5472
Loa Loa (eye worm) galactokinase 0.0159 0.4951 0.7842
Trypanosoma cruzi galactokinase, putative 0.0265 0.8426 0.8402
Echinococcus multilocularis diphosphomevalonate decarboxylase 0.0048 0.1307 0.1307
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.1307 0.1879
Trypanosoma brucei mevalonate-diphosphate decarboxylase 0.0048 0.1307 0.1861
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.02 0.6296 0.6296
Trichomonas vaginalis CAMK family protein kinase 0.02 0.6296 1
Trypanosoma cruzi phosphomevalonate kinase protein, putative 0.0048 0.1307 0.1172
Echinococcus multilocularis thioredoxin glutathione reductase 0.0037 0.096 0.096
Schistosoma mansoni hypothetical protein 0.0166 0.5159 0.8194
Schistosoma mansoni cpg binding protein 0.0035 0.087 0.1382
Onchocerca volvulus Serine\/threonine kinase homolog 0.02 0.6296 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0013 0.0153 0.0242
Echinococcus granulosus diphosphomevalonate decarboxylase 0.0048 0.1307 0.1307
Trichomonas vaginalis galactokinase, putative 0.0159 0.4951 0.7811
Trypanosoma cruzi mevalonate-diphosphate decarboxylase, putative 0.0048 0.1307 0.1172
Echinococcus granulosus cpg binding protein 0.0035 0.087 0.087
Brugia malayi Thioredoxin reductase 0.0037 0.0944 0.1444
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.02 0.6296 0.6239
Plasmodium vivax 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0169 0.5261 1
Mycobacterium ulcerans galactokinase 0.0314 1 1
Plasmodium falciparum glutathione reductase 0.0037 0.0944 0.1549
Leishmania major trypanothione reductase 0.0037 0.0944 0.0804
Trypanosoma brucei mevalonate diphosphate decarboxylase 0.0048 0.1307 0.1861
Trichomonas vaginalis CAMK family protein kinase 0.02 0.6296 1
Trichomonas vaginalis galactokinase, putative 0.0065 0.1871 0.2798
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.0113 0.3445 0.5309
Trypanosoma brucei polo-like protein kinase 0.02 0.6296 0.9905
Plasmodium vivax glutathione reductase, putative 0.0037 0.0944 0.1549
Trypanosoma brucei trypanothione reductase 0.0037 0.0944 0.1276
Trypanosoma cruzi phosphomevalonate kinase protein, putative 0.0048 0.1307 0.1172
Trypanosoma brucei homoserine kinase 0.0113 0.3445 0.5309
Brugia malayi mevalonate kinase family protein 0.0113 0.3445 0.5443
Trypanosoma brucei mevalonate kinase, putative 0.0113 0.3445 0.5309
Schistosoma mansoni cpg binding protein 0.0033 0.0809 0.1284
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0013 0.0153 0.0178
Brugia malayi CXXC zinc finger family protein 0.0033 0.0809 0.1227

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 79.4328 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) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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