Detailed information for compound 1368763

Basic information

Technical information
  • TDR Targets ID: 1368763
  • Name: 1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6 -trimethyl-2-sulfanylidene-1,3-diazinan-1-yl) butan-1-one
  • MW: 406.56 | Formula: C21H31FN4OS
  • H donors: 0 H acceptors: 1 LogP: 2.85 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CC(C)(C)N=C(N1CCCC(=O)N1CCN(CC1)c1ccc(cc1)F)S
  • InChi: 1S/C21H31FN4OS/c1-16-15-21(2,3)23-20(28)26(16)10-4-5-19(27)25-13-11-24(12-14-25)18-8-6-17(22)7-9-18/h6-9,16H,4-5,10-15H2,1-3H3,(H,23,28)
  • InChiKey: IXFVKTAHLYUJGO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-thioxo-hexahydropyrimidin-1-yl)butan-1-one
  • 1-[4-(4-fluorophenyl)-1-piperazinyl]-4-(4,4,6-trimethyl-2-thioxo-1-hexahydropyrimidinyl)butan-1-one
  • SMR000204616
  • EU-0054296
  • 1-{4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl}-4,4,6-trimethyltetrahydropyrimidine-2(1H)-thione
  • MLS000586253

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma 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
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 0.0022 0.0843 0.0843
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0022 0.0843 0.0843
Echinococcus multilocularis carboxylesterase 5A 0.0132 1 1
Echinococcus multilocularis neuroligin 0.0022 0.0843 0.0843
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0022 0.0843 0.0843
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0022 0.0843 0.5
Onchocerca volvulus 0.0022 0.0843 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0022 0.0843 0.0843
Echinococcus granulosus carboxylesterase 5A 0.0132 1 1
Schistosoma mansoni gliotactin 0.0022 0.0843 0.0843
Onchocerca volvulus 0.0022 0.0843 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0022 0.0843 0.5
Onchocerca volvulus 0.0022 0.0843 1
Schistosoma mansoni acetylcholinesterase 0.0022 0.0843 0.0843
Loa Loa (eye worm) hypothetical protein 0.0022 0.0843 0.0843
Echinococcus granulosus para nitrobenzyl esterase 0.0022 0.0843 0.0843
Loa Loa (eye worm) hypothetical protein 0.0132 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0022 0.0843 0.0843
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0132 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0022 0.0843 0.0843
Echinococcus multilocularis BC026374 protein (S09 family) 0.0022 0.0843 0.0843
Onchocerca volvulus 0.0022 0.0843 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0022 0.0843 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0022 0.0843 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0022 0.0843 0.0843
Brugia malayi Carboxylesterase family protein 0.0022 0.0843 0.0843
Echinococcus multilocularis para nitrobenzyl esterase 0.0022 0.0843 0.0843
Mycobacterium tuberculosis Carboxylesterase LipT 0.0022 0.0843 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0022 0.0843 0.0843
Echinococcus granulosus acetylcholinesterase 0.0132 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0843 0.0843
Brugia malayi hypothetical protein 0.0022 0.0843 0.0843
Brugia malayi Carboxylesterase family protein 0.0022 0.0843 0.0843
Echinococcus multilocularis acetylcholinesterase 0.0132 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0843 0.0843
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0022 0.0843 0.5
Loa Loa (eye worm) carboxylesterase 0.0132 1 1
Brugia malayi Carboxylesterase family protein 0.0022 0.0843 0.0843
Loa Loa (eye worm) hypothetical protein 0.0022 0.0843 0.0843
Echinococcus granulosus neuroligin 0.0022 0.0843 0.0843
Onchocerca volvulus 0.0022 0.0843 1
Loa Loa (eye worm) carboxylesterase 0.0022 0.0843 0.0843
Loa Loa (eye worm) carboxylesterase 0.0022 0.0843 0.0843
Loa Loa (eye worm) hypothetical protein 0.0022 0.0843 0.0843
Loa Loa (eye worm) hypothetical protein 0.0132 1 1
Echinococcus granulosus acetylcholinesterase 0.0132 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0132 1 1
Brugia malayi Carboxylesterase family protein 0.0132 1 1
Brugia malayi Carboxylesterase family protein 0.0022 0.0843 0.0843
Schistosoma mansoni neuroligin 3 (S09 family) 0.0022 0.0843 0.0843
Echinococcus multilocularis acetylcholinesterase 0.0132 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0843 0.0843

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2512 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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
Homo sapiens ChEMBL23
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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