Detailed information for compound 1353893

Basic information

Technical information
  • TDR Targets ID: 1353893
  • Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[( 5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sul fanyl]ethanone
  • MW: 332.421 | Formula: C16H20N4O2S
  • H donors: 1 H acceptors: 4 LogP: 2.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(SCC(=O)c2[nH]c(c(c2C)C(=O)C)C)nnc1C
  • InChi: 1S/C16H20N4O2S/c1-6-7-20-12(5)18-19-16(20)23-8-13(22)15-9(2)14(11(4)21)10(3)17-15/h6,17H,1,7-8H2,2-5H3
  • InChiKey: JAGROQJAHMSDJA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
  • 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)thio]ethanone
  • 1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
  • SMR000352715
  • T5302851
  • ZINC03446828
  • MLS001007903

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Pre-SET motif family protein 0.0104 0.0135 0.0131
Echinococcus multilocularis sodium bile acid cotransporter 0.3785 1 1
Schistosoma mansoni hypothetical protein 0.0073 0.0053 0.0053
Schistosoma mansoni hypothetical protein 0.0073 0.0053 0.0053
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0104 0.0135 0.0135
Loa Loa (eye worm) hypothetical protein 0.0276 0.0594 0.059
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0232 0.0478 0.0474
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0064 0.0027 0.0027
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0104 0.0135 0.0135
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0064 0.0027 0.0022
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.0025 0.0025
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0064 0.0027 0.0022
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0006 0.0002
Loa Loa (eye worm) hypothetical protein 0.0064 0.0027 0.0022
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0064 0.0027 0.0022
Brugia malayi Latrophilin receptor protein 2 0.0073 0.0053 0.0048
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0104 0.0135 0.0135
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0064 0.0027 0.0027
Onchocerca volvulus 0.0828 0.2075 0.2071
Brugia malayi photoreceptor-specific nuclear receptor 0.0064 0.0027 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0064 0.0027 0.0022
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.0025 0.0021
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0064 0.0027 0.0022
Echinococcus granulosus sodium bile acid cotransporter 0.3785 1 1
Echinococcus multilocularis sodium bile acid cotransporter 0.3785 1 1
Toxoplasma gondii hypothetical protein 0.0114 0.0161 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.0025 0.0025
Echinococcus multilocularis sodium bile acid cotransporter 0.3785 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0027 0.0022
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0064 0.0027 0.0027
Brugia malayi Nuclear hormone receptor-like 1 0.0166 0.0301 0.0296
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.0025 0.0025
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0232 0.0478 0.0474
Brugia malayi Steroid receptor seven-up type 2 0.0064 0.0027 0.0022
Brugia malayi hypothetical protein 0.0276 0.0594 0.059
Brugia malayi MH2 domain containing protein 0.0279 0.0603 0.0599
Schistosoma mansoni sex comb on midleg homolog 0.0056 0.0005 0.0005
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0064 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.3785 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0027 0.0022
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0334 0.0751 0.3871
Loa Loa (eye worm) MBCTL1 0.0063 0.0025 0.0021
Loa Loa (eye worm) latrophilin receptor protein 2 0.0073 0.0053 0.0048
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0056 0.0005 0.0005
Echinococcus granulosus neuropeptide receptor A26 0.0544 0.1313 0.1313
Trichomonas vaginalis set domain proteins, putative 0.0828 0.2075 1
Schistosoma mansoni hypothetical protein 0.0338 0.0762 0.0762
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.01 0.0125 0.0125
Loa Loa (eye worm) hypothetical protein 0.0159 0.0281 0.0277
Loa Loa (eye worm) hypothetical protein 0.0132 0.021 0.0205
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0166 0.0301 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.1535 0.3969 0.3969
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0064 0.0027 0.0022
Loa Loa (eye worm) hypothetical protein 0.0064 0.0027 0.0022
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0064 0.0027 0.0027
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0064 0.0027 0.0022
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0073 0.0053 0.0053
Mycobacterium ulcerans hypothetical protein 0.0372 0.0852 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0064 0.0027 0.0027
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0064 0.0027 0.0022
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0064 0.0027 0.0027
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0064 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0063 0.0025 0.0021
Echinococcus granulosus sodium bile acid cotransporter 0.3785 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.034 0.0768 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0706 0.1748 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0027 0.0022
Onchocerca volvulus 0.0056 0.0006 0.0002
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0073 0.0053 0.0053
Echinococcus multilocularis geminin 0.0199 0.0388 0.0388
Onchocerca volvulus Protein ultraspiracle homolog 0.0064 0.0027 0.0022
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0104 0.0135 0.0135
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0104 0.0135 0.0135
Onchocerca volvulus 0.3785 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0279 0.0603 0.0599
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0064 0.0027 0.0027
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0219 0.0443 0.0443
Schistosoma mansoni thyroid hormone receptor 0.0118 0.0171 0.0171
Echinococcus granulosus sodium bile acid cotransporter 0.3785 1 1
Schistosoma mansoni hypothetical protein 0.0199 0.0388 0.0388
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0064 0.0027 0.0022
Schistosoma mansoni retinoic acid receptor RXR 0.0064 0.0027 0.0027
Brugia malayi steroid hormone receptor 0.0064 0.0027 0.0022
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.034 0.0768 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0219 0.0443 0.0443
Echinococcus multilocularis GPCR, family 2 0.0073 0.0053 0.0053
Echinococcus granulosus GPCR family 2 0.0073 0.0053 0.0053
Giardia lamblia Fructose-bisphosphate aldolase 0.034 0.0768 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0064 0.0027 0.0022
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0104 0.0135 0.7127
Brugia malayi Nuclear hormone receptor-like 1 0.0136 0.022 0.0215
Echinococcus granulosus polycomb protein SCMH1 0.0056 0.0005 0.0005
Onchocerca volvulus 0.0064 0.0027 0.0022
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0064 0.0027 0.0022
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0121 0.018 0.0358
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.0025 0.0025
Mycobacterium tuberculosis Conserved hypothetical protein 0.0372 0.0852 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.0025 0.0025
Echinococcus multilocularis polycomb protein SCMH1 0.0056 0.0005 0.0005
Brugia malayi Nuclear hormone receptor-like 1 0.0136 0.022 0.0215
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.06 0.5426
Onchocerca volvulus Bile acid receptor homolog 0.0064 0.0027 0.0022
Schistosoma mansoni thyroid hormone receptor 0.0118 0.0171 0.0171
Leishmania major mitochondrial DNA polymerase beta 0.0706 0.1748 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0064 0.0027 0.0022
Brugia malayi Calcitonin receptor-like protein seb-1 0.0232 0.0478 0.0474
Loa Loa (eye worm) steroid hormone receptor 0.0064 0.0027 0.0022
Brugia malayi nuclear hormone receptor 0.0064 0.0027 0.0022
Echinococcus granulosus SAM and MBT domain containing protein 0.0056 0.0005 0.0005
Schistosoma mansoni RAR-like nuclear receptor 0.0064 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0073 0.0053 0.0048
Echinococcus multilocularis neuropeptide receptor A26 0.0544 0.1313 0.1313
Echinococcus multilocularis survival motor neuron protein 1 0.0276 0.0594 0.0594
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0064 0.0027 0.0022
Schistosoma mansoni sex comb on midleg homolog 0.0056 0.0005 0.0005
Echinococcus granulosus neuropeptide s receptor 0.0544 0.1313 0.1313
Echinococcus granulosus histone lysine methyltransferase setb 0.0104 0.0135 0.0135
Echinococcus granulosus survival motor neuron protein 1 0.0276 0.0594 0.0594
Plasmodium vivax SET domain protein, putative 0.0104 0.0135 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0064 0.0027 0.0027
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0064 0.0027 0.0022
Schistosoma mansoni hypothetical protein 0.0056 0.0006 0.0006
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0064 0.0027 0.0022
Schistosoma mansoni sodium-bile acid cotransporter related 0.3785 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0064 0.0027 0.0027
Schistosoma mansoni hypothetical protein 0.0159 0.0281 0.0281
Brugia malayi Pre-SET motif family protein 0.0727 0.1805 0.1802
Loa Loa (eye worm) hypothetical protein 0.0064 0.0027 0.0022
Schistosoma mansoni sodium-bile acid cotransporter 0.225 0.5886 0.5886
Schistosoma mansoni hypothetical protein 0.0073 0.0053 0.0053
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0064 0.0027 0.0027
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0104 0.0135 0.0135
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0064 0.0027 0.0022
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0944 0.2386 0.2386
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0064 0.0027 0.0022
Brugia malayi ecdysteroid receptor 0.0064 0.0027 0.0022
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0064 0.0027 0.0027
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0064 0.0027 0.0027
Schistosoma mansoni survival motor neuron protein 0.0056 0.0006 0.0006
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0064 0.0027 0.0027
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0064 0.0027 0.0027
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0064 0.0027 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0064 0.0027 0.0022
Echinococcus multilocularis FTZ F1 alpha 0.0064 0.0027 0.0027
Schistosoma mansoni coup transcription factor 0.0064 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0064 0.0027 0.0022
Schistosoma mansoni hypothetical protein 0.0199 0.0388 0.0388
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0064 0.0027 0.0022
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0064 0.0027 0.0022
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0334 0.0751 0.3871
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0073 0.0053 0.0053
Loa Loa (eye worm) hypothetical protein 0.0064 0.0027 0.0022
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0136 0.022 0.0215
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0064 0.0027 0.0027
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0064 0.0027 0.0027
Echinococcus granulosus FTZ F1 alpha 0.0064 0.0027 0.0027
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0706 0.1748 1
Echinococcus granulosus geminin 0.0199 0.0388 0.0388
Brugia malayi latrophilin 2 splice variant baaae 0.0159 0.0281 0.0277
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0064 0.0027 0.0027
Onchocerca volvulus 0.0104 0.0135 0.0131
Loa Loa (eye worm) hypothetical protein 0.0232 0.0478 0.0474
Loa Loa (eye worm) MH2 domain-containing protein 0.0279 0.0603 0.0599
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0727 0.1805 0.1802
Echinococcus multilocularis thyroid hormone receptor alpha 0.0118 0.0171 0.0171
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0064 0.0027 0.0027
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0073 0.0053 0.0053
Echinococcus multilocularis SAM and MBT domain containing protein 0.0056 0.0005 0.0005
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0706 0.1748 1
Schistosoma mansoni nuclear hormone receptor 0.0064 0.0027 0.0027
Treponema pallidum fructose-bisphosphate aldolase 0.034 0.0768 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0064 0.0027 0.0027
Brugia malayi nuclear receptor NHR-88 0.0064 0.0027 0.0022
Schistosoma mansoni hypothetical protein 0.0073 0.0053 0.0053
Echinococcus multilocularis neuropeptide s receptor 0.0544 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0104 0.0135 0.0131
Echinococcus multilocularis ecdysone induced protein 78C 0.0064 0.0027 0.0027
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0073 0.0053 0.0048

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4654 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 1.7783 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 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
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

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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