Detailed information for compound 1336017

Basic information

Technical information
  • TDR Targets ID: 1336017
  • Name: (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-oxo- 3H-pyrimidin-2-yl)sulfanyl]acetate
  • MW: 324.438 | Formula: C16H24N2O3S
  • H donors: 1 H acceptors: 4 LogP: 4.42 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCC(C(C1)OC(=O)CSc1nccc(n1)O)C(C)C
  • InChi: 1S/C16H24N2O3S/c1-10(2)12-5-4-11(3)8-13(12)21-15(20)9-22-16-17-7-6-14(19)18-16/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,17,18,19)
  • InChiKey: LIGHJLLRNYIDSK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2-isopropyl-5-methyl-cyclohexyl) 2-[(4-oxo-3H-pyrimidin-2-yl)sulfanyl]acetate
  • 2-[(4-oxo-3H-pyrimidin-2-yl)thio]acetic acid (2-isopropyl-5-methylcyclohexyl) ester
  • 2-[(4-keto-3H-pyrimidin-2-yl)thio]acetic acid (2-isopropyl-5-methyl-cyclohexyl) ester
  • (5-methyl-2-propan-2-yl-cyclohexyl) 2-[(4-oxo-3H-pyrimidin-2-yl)sulfanyl]ethanoate
  • T0511-1328
  • MLS000564866
  • SMR000152062

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6115 0.7577
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0356 0.0366
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.7454 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.3498 0.4427
Loa Loa (eye worm) hypothetical protein 0.0076 0.9288 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.6115 0.6115
Brugia malayi PHD-finger family protein 0.0027 0.1664 0.1664
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.7454 1
Echinococcus multilocularis lamin 0.0029 0.2006 0.2325
Schistosoma mansoni zinc finger protein 0.0021 0.0776 0.0891
Schistosoma mansoni intermediate filament proteins 0.0029 0.2006 0.2432
Loa Loa (eye worm) hypothetical protein 0.0028 0.1924 0.1755
Loa Loa (eye worm) hypothetical protein 0.0025 0.1363 0.1127
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.6115 0.8114
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1363 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.4298 0.4413
Brugia malayi intermediate filament protein 0.0029 0.2006 0.2006
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.6115 0.8114
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0356 0.0366
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.1363 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.1363 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1363 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.127 0.1287
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.6115 0.8114
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0356 0.0366
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1363 1
Brugia malayi Bromodomain containing protein 0.0041 0.3892 0.3892
Echinococcus granulosus intermediate filament protein 0.0029 0.2006 0.2325
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.6115 0.6448
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0458 0.0114
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.3498 0.4427
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.127 0.1287
Brugia malayi hypothetical protein 0.0025 0.1363 0.1363
Loa Loa (eye worm) hypothetical protein 0.0029 0.2006 0.1847
Echinococcus granulosus zinc finger protein 0.0021 0.0776 0.0592
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.6115 0.8114
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.1363 0.5
Echinococcus multilocularis lamin dm0 0.0029 0.2006 0.2325
Schistosoma mansoni hypothetical protein 0.0022 0.0952 0.1112
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6115 0.7577
Schistosoma mansoni lamin 0.0029 0.2006 0.2432
Echinococcus granulosus lamin dm0 0.0029 0.2006 0.2325
Echinococcus granulosus lamin 0.0029 0.2006 0.2325
Leishmania major hypothetical protein, conserved 0.0025 0.1363 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.3904 0.3972
Echinococcus multilocularis zinc finger protein 0.0021 0.0776 0.0592
Schistosoma mansoni bromodomain containing protein 0.0068 0.805 1
Loa Loa (eye worm) intermediate filament protein 0.0029 0.2006 0.1847
Onchocerca volvulus 0.0029 0.2006 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.127 0.151
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.2006 0.2006
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0952 0.0667
Echinococcus multilocularis musashi 0.0029 0.2006 0.2325
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1363 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6115 0.7577
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0356 0.0366
Onchocerca volvulus 0.0029 0.2006 0.5
Schistosoma mansoni lamin 0.0029 0.2006 0.2432
Loa Loa (eye worm) hypothetical protein 0.0046 0.4616 0.4769
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.2006 0.1847

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 20.7865 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) = 25.1189 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 (binding) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Saccharomyces cerevisiae 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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