Detailed information for compound 1346457
Basic information
Technical information
- TDR Targets ID: 1346457
- Name: N-tert-butyl-2-[[5-furan-2-yl-4-(2-methoxyphe nyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
- MW: 386.468 | Formula: C19H22N4O3S
-
H donors: 1
H acceptors: 3
LogP: 2.99
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccccc1n1c(SCC(=O)NC(C)(C)C)nnc1c1ccco1
- InChi: 1S/C19H22N4O3S/c1-19(2,3)20-16(24)12-27-18-22-21-17(15-10-7-11-26-15)23(18)13-8-5-6-9-14(13)25-4/h5-11H,12H2,1-4H3,(H,20,24)
- InChiKey: HMHPVVPVNBPRJK-UHFFFAOYSA-N
Network
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Synonyms
- N-tert-butyl-2-[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
- N-tert-butyl-2-[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]thio]acetamide
- N-tert-butyl-2-[[5-furan-2-yl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide
- ASN 04037308
- MLS000032442
- N-tert-Butyl-2-[5-furan-2-yl-4-(2-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
- SMR000002850
- ZINC00905300
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.3784 | 1 |
| Brugia malayi | Thioredoxin reductase | 0.0057 | 0.2643 | 0.6983 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3784 | 0.3784 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.3598 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.3598 | 0.3598 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.3598 | 0.9507 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.1907 | 0.1907 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3784 | 0.3784 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0012 | 0 | 0.5 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.1907 | 0.4635 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.3598 | 0.4283 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3784 | 0.3784 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.1907 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.3598 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.3598 | 0.3598 |
| Echinococcus multilocularis | dihydrolipoamide dehydrogenase | 0.002 | 0.0446 | 0.1179 |
| Mycobacterium leprae | DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE | 0.0145 | 0.7804 | 1 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.1907 | 0.5039 |
| Mycobacterium tuberculosis | Probable reductase | 0.013 | 0.6948 | 0.8837 |
| Leishmania major | trypanothione reductase | 0.0057 | 0.2643 | 0.697 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.3784 | 1 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.1907 | 1 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.1907 | 0.5039 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0145 | 0.7804 | 1 |
| Mycobacterium tuberculosis | Probable dehydrogenase | 0.013 | 0.6948 | 0.8837 |
| Mycobacterium tuberculosis | Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras | 0.0145 | 0.7804 | 1 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.1907 | 0.5039 |
| Toxoplasma gondii | thioredoxin reductase | 0.0057 | 0.2643 | 0.697 |
| Plasmodium vivax | thioredoxin reductase, putative | 0.0057 | 0.2643 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.3784 | 1 |
| Mycobacterium tuberculosis | Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB | 0.013 | 0.6948 | 0.8837 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.3784 | 1 |
| Trypanosoma brucei | trypanothione reductase | 0.0057 | 0.2643 | 1 |
| Echinococcus granulosus | thioredoxin glutathione reductase | 0.0057 | 0.2643 | 0.6983 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.1907 | 0.4635 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.1907 | 0.6651 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.3784 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.3784 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.1907 | 0.6651 |
| Plasmodium falciparum | thioredoxin reductase | 0.0057 | 0.2643 | 1 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.1907 | 1 |
| Plasmodium vivax | glutathione reductase, putative | 0.0057 | 0.2643 | 1 |
| Brugia malayi | glutathione reductase | 0.0057 | 0.2643 | 0.6983 |
| Mycobacterium tuberculosis | Probable NADH dehydrogenase Ndh | 0.013 | 0.6948 | 0.8837 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.1907 | 0.5039 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.3598 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.3784 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.3598 | 1 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.1907 | 0.4635 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.1907 | 0.5 |
| Loa Loa (eye worm) | glutathione reductase | 0.0057 | 0.2643 | 0.6983 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0012 | 0 | 0.5 |
| Loa Loa (eye worm) | thioredoxin reductase | 0.0057 | 0.2643 | 0.6983 |
| Onchocerca volvulus | 0.0012 | 0 | 0.5 | |
| Giardia lamblia | NADH oxidase lateral transfer candidate | 0.002 | 0.0446 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.3598 | 1 |
| Chlamydia trachomatis | dihydrolipoyl dehydrogenase | 0.002 | 0.0446 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0012 | 0 | 0.5 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.3784 | 1 |
| Mycobacterium tuberculosis | NAD(P)H quinone reductase LpdA | 0.0145 | 0.7804 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3784 | 0.3784 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.1907 | 0.1907 |
| Brugia malayi | Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein | 0.0015 | 0.0137 | 0.0362 |
| Brugia malayi | alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase | 0.0015 | 0.0137 | 0.0362 |
| Echinococcus granulosus | dihydrolipoamide dehydrogenase | 0.002 | 0.0446 | 0.1179 |
| Mycobacterium tuberculosis | Putative ferredoxin reductase | 0.013 | 0.6948 | 0.8837 |
| Mycobacterium tuberculosis | Probable membrane NADH dehydrogenase NdhA | 0.013 | 0.6948 | 0.8837 |
| Trypanosoma cruzi | trypanothione reductase, putative | 0.0057 | 0.2643 | 1 |
| Schistosoma mansoni | dihydrolipoamide dehydrogenase | 0.002 | 0.0446 | 0.0446 |
| Treponema pallidum | NADH oxidase | 0.002 | 0.0446 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3784 | 0.3784 |
| Mycobacterium tuberculosis | NADPH-dependent mycothiol reductase Mtr | 0.0057 | 0.2643 | 0.2985 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.3598 | 0.9507 |
| Brugia malayi | dihydrolipoyl dehydrogenase, mitochondrial precursor, putative | 0.002 | 0.0446 | 0.1179 |
| Mycobacterium leprae | PROBABLE NADH DEHYDROGENASE NDH | 0.013 | 0.6948 | 0.8614 |
| Echinococcus multilocularis | thioredoxin glutathione reductase | 0.0057 | 0.2643 | 0.6983 |
| Plasmodium falciparum | glutathione reductase | 0.0057 | 0.2643 | 1 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0.1632 | 0.1611 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.1907 | 1 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.1907 | 0.6651 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 3.9811 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 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) | = 56.2341 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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.
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
- ChEMBL: CHEMBL1442858
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.