Detailed information for compound 1387625

Basic information

Technical information
  • TDR Targets ID: 1387625
  • Name: 2-(2-diethylaminoethylsulfanyl)-6-hydroxy-5-p entyl-3H-pyrimidin-4-one hydrochloride
  • MW: 349.92 | Formula: C15H28ClN3O2S
  • H donors: 2 H acceptors: 4 LogP: 5 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCc1c(O)nc(nc1O)SCCN(CC)CC.Cl
  • InChi: 1S/C15H27N3O2S.ClH/c1-4-7-8-9-12-13(19)16-15(17-14(12)20)21-11-10-18(5-2)6-3;/h4-11H2,1-3H3,(H2,16,17,19,20);1H
  • InChiKey: MHGKFLLEVIYLDF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-diethylaminoethylthio)-6-hydroxy-5-pentyl-3H-pyrimidin-4-one hydrochloride
  • 5-amyl-2-(2-diethylaminoethylthio)-6-hydroxy-3H-pyrimidin-4-one hydrochloride
  • MLS000714838
  • SMR000274817

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
Loa Loa (eye worm) hypothetical protein 0.0028 0.0201 0.0201
Schistosoma mansoni nephrin 0.0046 0.6267 0.674
Loa Loa (eye worm) hypothetical protein 0.0046 0.6267 0.6267
Echinococcus multilocularis Immunoglobulin 0.0028 0.0201 0.0217
Schistosoma mansoni vesicular amine transporter 0.0028 0.0201 0.0217
Echinococcus granulosus defective proboscis extension response 0.0028 0.0201 0.0217
Schistosoma mansoni cell adhesion molecule 0.0056 0.9299 1
Loa Loa (eye worm) hypothetical protein 0.0058 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.3233 0.3233
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0028 0.0201 0.0217
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.3957 0.3957
Brugia malayi Immunoglobulin I-set domain containing protein 0.0043 0.5016 0.5016
Brugia malayi Immunoglobulin I-set domain containing protein 0.0046 0.6267 0.6267
Echinococcus granulosus Immunoglobulin 0.0028 0.0201 0.0217
Loa Loa (eye worm) hypothetical protein 0.0037 0.3233 0.3233
Schistosoma mansoni hypothetical protein 0.0039 0.3957 0.4256
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0028 0.0201 0.0217
Echinococcus granulosus neuroglian 0.0028 0.0201 0.0217
Loa Loa (eye worm) hypothetical protein 0.0037 0.3233 0.3233
Loa Loa (eye worm) hypothetical protein 0.0046 0.6267 0.6267
Echinococcus multilocularis neuroglian 0.0028 0.0201 0.0217
Echinococcus multilocularis roundabout 2 0.0056 0.9299 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0043 0.5016 0.5016
Brugia malayi hypothetical protein 0.0046 0.6267 0.6267
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0037 0.3233 0.3477
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 1 1
Brugia malayi Fibronectin type III domain containing protein 0.0046 0.6267 0.6267
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 1 1
Echinococcus multilocularis Immunoglobulin 0.0028 0.0201 0.0217
Loa Loa (eye worm) hypothetical protein 0.0028 0.0201 0.0201
Loa Loa (eye worm) hypothetical protein 0.0028 0.0201 0.0201
Echinococcus granulosus twitchin 0.0028 0.0201 0.0217
Echinococcus granulosus roundabout 2 0.0056 0.9299 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.6267 0.6267
Loa Loa (eye worm) hypothetical protein 0.0039 0.3957 0.3957
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0028 0.0201 0.0217

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 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) 79.4328 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) = 100 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) 100 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) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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