Detailed information for compound 140179

Basic information

Technical information
  • TDR Targets ID: 140179
  • Name: 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-p henethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4- one
  • MW: 561.137 | Formula: C31H33ClN4O2S
  • H donors: 0 H acceptors: 4 LogP: 6.66 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)C(=O)CCCCCCCSc1nc(=O)c(cn1CCc1ccccc1)Cc1cncnc1
  • InChi: 1S/C31H33ClN4O2S/c32-28-14-12-26(13-15-28)29(37)11-7-2-1-3-8-18-39-31-35-30(38)27(19-25-20-33-23-34-21-25)22-36(31)17-16-24-9-5-4-6-10-24/h4-6,9-10,12-15,20-23H,1-3,7-8,11,16-19H2
  • InChiKey: XQUXLACUGFSDML-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[8-(4-chlorophenyl)-8-oxo-octyl]sulfanyl-1-phenethyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
  • 2-[[8-(4-chlorophenyl)-8-oxooctyl]thio]-1-phenethyl-5-(5-pyrimidinylmethyl)-4-pyrimidinone
  • 2-[[8-(4-chlorophenyl)-8-keto-octyl]thio]-1-phenethyl-5-(5-pyrimidylmethyl)pyrimidin-4-one
  • 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
  • 2-[8-(4-chlorophenyl)-8-oxo-octyl]sulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
  • 2-[[8-(4-chlorophenyl)-8-oxooctyl]thio]-1-(2-phenylethyl)-5-(5-pyrimidinylmethyl)-4-pyrimidinone
  • 2-[[8-(4-chlorophenyl)-8-keto-octyl]thio]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phospholipase A2, group VII (platelet-activating factor acetylhydrolase, plasma) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Leishmania mexicana phospholipase A2-like protein, putative Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma brucei gambiense phospholipase A2-like protein, putative Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma cruzi phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Brugia malayi Platelet-activating factor acetylhydrolase, plasma/intracellular isoform II family protein Get druggable targets OG5_129351 All targets in OG5_129351
Onchocerca volvulus Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma brucei phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Leishmania major phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma cruzi phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Onchocerca volvulus Get druggable targets OG5_129351 All targets in OG5_129351
Onchocerca volvulus Get druggable targets OG5_129351 All targets in OG5_129351
Leishmania infantum phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Loa Loa (eye worm) platelet-activating factor acetylhydrolase Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma congolense phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Leishmania donovani phospholipase A2-like protein, putative Get druggable targets OG5_129351 All targets in OG5_129351
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
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0165 0.3753 0.5
Brugia malayi Thioredoxin reductase 0.0051 0.0761 0.0735
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0117 0.2492 0.6614
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.013 0.2836 0.7537
Mycobacterium tuberculosis Probable reductase 0.0117 0.2492 0.6614
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0117 0.2492 0.6614
Brugia malayi Bromodomain containing protein 0.0081 0.1553 0.1529
Mycobacterium tuberculosis Probable aminotransferase 0.0165 0.3753 1
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.0761 1
Toxoplasma gondii thioredoxin reductase 0.0051 0.0761 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0507 0.0507
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0023 0.0028 0.5
Plasmodium falciparum glutathione reductase 0.0051 0.0761 1
Trypanosoma brucei phospholipase A1, putative 0.0402 1 1
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0089 0.177 0.5
Mycobacterium ulcerans hypothetical protein 0.0165 0.3753 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0023 0.0028 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.0761 0.0761
Trypanosoma cruzi phospholipase A1, putative 0.0402 1 1
Plasmodium vivax glutathione reductase, putative 0.0051 0.0761 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.0761 0.1737
Trypanosoma cruzi phospholipase A2-like protein, putative 0.0184 0.4267 0.3794
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0117 0.2492 0.6614
Brugia malayi PHD-finger family protein 0.0027 0.0122 0.0095
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0089 0.177 0.5
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0165 0.3753 1
Schistosoma mansoni hypothetical protein 0.0184 0.4251 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0055 0.0063
Loa Loa (eye worm) hypothetical protein 0.0046 0.0629 0.0629
Schistosoma mansoni hypothetical protein 0.0184 0.4251 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0117 0.2492 0.6614
Brugia malayi Bromodomain containing protein 0.0041 0.0505 0.0478
Leishmania major phospholipase A1, putative 0.0402 1 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0165 0.3753 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.177 0.177
Onchocerca volvulus 0.0402 1 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.013 0.2836 0.7537
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0437 0.0969
Mycobacterium tuberculosis Probable dehydrogenase 0.0117 0.2492 0.6614
Echinococcus multilocularis geminin 0.0184 0.4251 1
Trypanosoma cruzi phospholipase A2-like protein, putative 0.0184 0.4267 0.3794
Loa Loa (eye worm) glutathione reductase 0.0051 0.0761 0.0761
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.0761 0.1737
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.013 0.2836 0.7537
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0065 0.1116 0.2576
Loa Loa (eye worm) hypothetical protein 0.0077 0.1431 0.1431
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.0761 0.1969
Brugia malayi glutathione reductase 0.0051 0.0761 0.0735
Echinococcus granulosus geminin 0.0184 0.4251 1
Loa Loa (eye worm) platelet-activating factor acetylhydrolase 0.0402 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.013 0.2836 0.7537
Loa Loa (eye worm) hypothetical protein 0.0044 0.0574 0.0574
Onchocerca volvulus 0.0402 1 0.5
Onchocerca volvulus 0.0402 1 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0055 0.0063
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0065 0.1116 0.2576
Plasmodium falciparum thioredoxin reductase 0.0051 0.0761 1
Trypanosoma cruzi phospholipase A1, putative 0.0402 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0437 0.0969
Schistosoma mansoni bromodomain containing protein 0.0069 0.1218 0.2866
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0165 0.3753 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0023 0.0028 0.0066
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0117 0.2492 0.6614
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0055 0.0128

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 34 nM Inhibition of lipoprotein associated phospholipase A2 in human plasma ChEMBL. 11086729
IC50 (binding) = 34 nM Inhibition of lipoprotein associated phospholipase A2 in human plasma ChEMBL. 11086729
Inhibition (binding) = 28 % Inhibition of lipoprotein associated phospholipase A2 in human plasma at 300 nM ChEMBL. 11086729
Inhibition (binding) = 28 % Inhibition of lipoprotein associated phospholipase A2 in human plasma at 300 nM ChEMBL. 11086729
Inhibition (binding) = 45 % Inhibition of lipoprotein-associated phospholipase A2 in rabbit plasma at 1 uM ChEMBL. 11086729
Inhibition (binding) = 45 % Inhibition of lipoprotein-associated phospholipase A2 in rabbit plasma at 1 uM ChEMBL. 11086729

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

1 literature reference was collected for this gene.

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