Detailed information for compound 1194241

Basic information

Technical information
  • TDR Targets ID: 1194241
  • Name: ethyl 4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-tr iazol-3-yl)sulfanylmethyl]-6-methyl-2-oxo-3,6 -dihydro-1H-pyrimidine-5-carboxylate
  • MW: 419.541 | Formula: C20H29N5O3S
  • H donors: 2 H acceptors: 4 LogP: 2.51 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(SCC2=C(C(=O)OCC)C(NC(=O)N2)C)nnc1C1CCCCC1
  • InChi: 1S/C20H29N5O3S/c1-4-11-25-17(14-9-7-6-8-10-14)23-24-20(25)29-12-15-16(18(26)28-5-2)13(3)21-19(27)22-15/h4,13-14H,1,5-12H2,2-3H3,(H2,21,22,27)
  • InChiKey: YBDHYMUKTFNFOD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methyl-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
  • 4-[[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)thio]methyl]-6-methyl-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester
  • 4-[[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)thio]methyl]-2-keto-6-methyl-3,6-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester
  • SMR000068376
  • T5340940
  • MLS000879970
  • MLS000055970

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans acyl-CoA synthetase 0.0074 0.0542 1
Plasmodium falciparum acyl-CoA synthetase 0.0055 0.0312 1
Echinococcus granulosus GPCR family 2 0.0052 0.0267 0.0909
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0067 0.0458 0.1559
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0082 0.028
Echinococcus granulosus tar DNA binding protein 0.0269 0.2935 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0067 0.0458 0.8445
Brugia malayi latrophilin 2 splice variant baaae 0.0112 0.1003 0.3418
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0203 0.2126 0.7243
Entamoeba histolytica hypothetical protein 0.0037 0.0082 0.1514
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0074 0.0542 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0056 0.0318 0.0318
Brugia malayi AMP-binding enzyme family protein 0.0074 0.0542 0.1846
Loa Loa (eye worm) MBCTL1 0.0056 0.0318 0.1083
Echinococcus granulosus geminin 0.0184 0.1893 0.645
Entamoeba histolytica hypothetical protein 0.0037 0.0082 0.1514
Brugia malayi mbt repeat family protein 0.0049 0.0235 0.0799
Entamoeba histolytica hypothetical protein 0.0037 0.0082 0.1514
Brugia malayi hypothetical protein 0.0037 0.0082 0.028
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0269 0.2935 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0163 0.1638 0.558
Loa Loa (eye worm) hypothetical protein 0.0112 0.1003 0.3418
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0203 0.2126 0.6454
Loa Loa (eye worm) hypothetical protein 0.0156 0.1542 0.5254
Brugia malayi RNA recognition motif domain containing protein 0.0269 0.2935 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0049 0.0235 0.0235
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0056 0.0318 0.1083
Brugia malayi Calcitonin receptor-like protein seb-1 0.0163 0.1638 0.558
Plasmodium vivax acyl-CoA synthetase, putative 0.0055 0.0312 1
Loa Loa (eye worm) mbt repeat family protein 0.0049 0.0235 0.0799
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0052 0.0267 0.0909
Loa Loa (eye worm) RNA binding protein 0.0269 0.2935 1
Treponema pallidum DNA ligase (lig) 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0312 0.1062
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0067 0.0458 0.1559
Brugia malayi TAR-binding protein 0.0269 0.2935 1
Brugia malayi AMP-binding enzyme family protein 0.0074 0.0542 0.1846
Entamoeba histolytica acyl-coA synthetase, putative 0.0074 0.0542 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0203 0.2126 0.7243
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0193 0.2006 0.6834
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0458 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0052 0.0267 0.0267
Echinococcus multilocularis tar DNA binding protein 0.0269 0.2935 0.2935
Echinococcus multilocularis geminin 0.0184 0.1893 0.1893
Schistosoma mansoni hypothetical protein 0.0298 0.3294 1
Echinococcus multilocularis transcription factor Dp 1 0.0039 0.011 0.011
Loa Loa (eye worm) hypothetical protein 0.0049 0.0235 0.0799
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0203 0.2126 0.7243
Echinococcus multilocularis muscleblind protein 1 0.0156 0.1542 0.1542
Onchocerca volvulus 0.0074 0.0542 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0052 0.0267 0.0909
Brugia malayi mbt repeat family protein 0.0049 0.0235 0.0799
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0082 0.0249
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.003 0.00000035544 0.0000065609
Onchocerca volvulus 0.0049 0.0235 0.433
Brugia malayi Latrophilin receptor protein 2 0.0052 0.0267 0.0909
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0235 0.0712
Brugia malayi Muscleblind-like protein 0.0156 0.1542 0.5254
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0163 0.1638 0.558
Schistosoma mansoni hypothetical protein 0.0037 0.0082 0.0249
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0203 0.2126 0.2126
Trichomonas vaginalis replication factor C large subunit, putative 0.003 0.00000035544 1
Giardia lamblia Replication factor C, subunit 1 0.003 0.00000035544 0.5
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.003 0.00000035544 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0074 0.0542 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0067 0.0458 0.1559
Mycobacterium ulcerans acyl-CoA synthetase 0.0074 0.0542 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0049 0.0235 0.433
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0049 0.0235 0.0712
Echinococcus granulosus SAM and MBT domain containing protein 0.0049 0.0235 0.0799
Loa Loa (eye worm) hypothetical protein 0.0156 0.1542 0.5254
Loa Loa (eye worm) hypothetical protein 0.0055 0.0312 0.1062
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0067 0.0458 0.1389
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0052 0.0267 0.0909
Schistosoma mansoni hypothetical protein 0.0184 0.1893 0.5747
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0074 0.0542 1
Echinococcus multilocularis muscleblind protein 0.0156 0.1542 0.1542
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0458 1
Schistosoma mansoni tar DNA-binding protein 0.0269 0.2935 0.891
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0458 1
Echinococcus granulosus polycomb protein SCMH1 0.0049 0.0235 0.0799
Echinococcus granulosus histone acetyltransferase MYST2 0.0056 0.0318 0.1083
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0203 0.2126 0.6454
Echinococcus multilocularis GPCR, family 2 0.0052 0.0267 0.0267
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.003 0.00000035544 1
Loa Loa (eye worm) TAR-binding protein 0.0269 0.2935 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0542 0.1846
Loa Loa (eye worm) hypothetical protein 0.0074 0.0542 0.1846
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0235 0.0712
Schistosoma mansoni hypothetical protein 0.0184 0.1893 0.5747
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0193 0.2006 0.2006
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0203 0.2126 0.7243
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0055 0.0312 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0056 0.0318 0.0318
Mycobacterium ulcerans acyl-CoA synthetase 0.0074 0.0542 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0542 0.1846
Toxoplasma gondii ATPase, AAA family protein 0.003 0.00000035544 1
Schistosoma mansoni hypothetical protein 0.0052 0.0267 0.081
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0203 0.2126 0.6454
Echinococcus granulosus replication factor c subunit 1 0.003 0.00000035544 0.000001211
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0074 0.0542 1
Schistosoma mansoni tar DNA-binding protein 0.0269 0.2935 0.891
Loa Loa (eye worm) hypothetical protein 0.0055 0.0312 0.1062
Entamoeba histolytica acyl-CoA synthetase, putative 0.0074 0.0542 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0074 0.0542 1
Schistosoma mansoni tar DNA-binding protein 0.0269 0.2935 0.891
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0203 0.2126 0.2126
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0055 0.0312 0.5756
Schistosoma mansoni hypothetical protein 0.0052 0.0267 0.081
Brugia malayi AMP-binding enzyme family protein 0.0074 0.0542 0.1846
Mycobacterium ulcerans hypothetical protein 0.0074 0.0542 1
Entamoeba histolytica hypothetical protein 0.0037 0.0082 0.1514
Schistosoma mansoni hypothetical protein 0.0112 0.1003 0.3046
Schistosoma mansoni chromosome transmission fidelity factor 0.003 0.00000035544 0.0000010791
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0056 0.0318 0.1083
Schistosoma mansoni hypothetical protein 0.0052 0.0267 0.081
Echinococcus granulosus muscleblind protein 0.0156 0.1542 0.5254
Echinococcus multilocularis polycomb protein SCMH1 0.0049 0.0235 0.0235
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0074 0.0542 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0312 0.1062
Echinococcus granulosus transcription factor Dp 1 0.0039 0.011 0.0375
Schistosoma mansoni hypothetical protein 0.0052 0.0267 0.081
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.003 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0052 0.0267 0.0267
Schistosoma mansoni myelin transcription factor 1 myt1 0.0056 0.0318 0.0965
Echinococcus multilocularis replication factor c subunit 1 0.003 0.00000035544 0.00000035544
Schistosoma mansoni tar DNA-binding protein 0.0269 0.2935 0.891
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0055 0.0312 0.139
Loa Loa (eye worm) hypothetical protein 0.0163 0.1638 0.558
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0082 0.0082
Leishmania major 4-coumarate:coa ligase-like protein 0.0074 0.0542 1
Brugia malayi RNA binding protein 0.0269 0.2935 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0074 0.0542 1
Schistosoma mansoni tar DNA-binding protein 0.0269 0.2935 0.891
Loa Loa (eye worm) hypothetical protein 0.0055 0.0312 0.1062
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0067 0.0458 0.0458
Loa Loa (eye worm) hypothetical protein 0.0056 0.0318 0.1083
Loa Loa (eye worm) hypothetical protein 0.0052 0.0267 0.0909
Leishmania major 4-coumarate:coa ligase-like protein 0.0074 0.0542 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0074 0.0542 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0052 0.0267 0.0909
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0074 0.0542 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0074 0.0542 1

Activities

Activity type Activity value Assay description Source 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) 11.6891 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) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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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