TDR Targets

Basic information

Technical information

TDR Targets ID: 223816
Name: 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-( pyrazin-2-ylmethyl)-1H-pyrimidin-6-one
MW: 456.988 | Formula: C23H25ClN4O2S
H donors: 1 H acceptors: 6 LogP: 4.94 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C(=O)CCCCCCCSc1ncc(c(n1)O)Cc1cnccn1
InChi: 1S/C23H25ClN4O2S/c24-19-9-7-17(8-10-19)21(29)6-4-2-1-3-5-13-31-23-27-15-18(22(30)28-23)14-20-16-25-11-12-26-20/h7-12,15-16H,1-6,13-14H2,(H,27,28,30)
InChiKey: REAMPDNMOTZYCR-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

2-[8-(4-chlorophenyl)-8-oxo-octyl]sulfanyl-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one
2-[[8-(4-chlorophenyl)-8-oxooctyl]thio]-5-(2-pyrazinylmethyl)-1H-pyrimidin-6-one
2-[[8-(4-chlorophenyl)-8-keto-octyl]thio]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-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 donovani	phospholipase A2-like protein, putative	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
Onchocerca volvulus		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
Trypanosoma brucei gambiense	phospholipase A2-like protein, putative	Get druggable targets OG5_129351	All targets in OG5_129351
Onchocerca volvulus		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
Trypanosoma brucei	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
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
Leishmania mexicana	phospholipase A2-like protein, putative	Get druggable targets OG5_129351	All targets in OG5_129351
Onchocerca volvulus		Get druggable targets OG5_129351	All targets in OG5_129351
Leishmania braziliensis	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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0038	0.0504	0.0344
Loa Loa (eye worm)	platelet-activating factor acetylhydrolase	0.0402	1	1
Onchocerca volvulus		0.0052	0.0874	0.0721
Trichomonas vaginalis	esterase, putative	0.0038	0.0504	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0504	0.5
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0504	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0504	0.5
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0165	0.3277
Brugia malayi	beta-lactamase family protein	0.0038	0.0504	0.0344
Toxoplasma gondii	ABC1 family protein	0.0038	0.0504	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0165	0.3277
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0504	0.0504
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0504	0.0861
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0504	0.0861
Echinococcus granulosus	tumor protein p63	0.0356	0.8819	1
Schistosoma mansoni	cellular tumor antigen P53	0.0052	0.0874	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0504	1
Brugia malayi	beta-lactamase	0.0038	0.0504	0.0344
Onchocerca volvulus		0.0402	1	1
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0504	0.0504
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0165	0.0282
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.0504	0.0861
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0165	0.3277
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.0504	0.0861
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0	0.5
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0504	1
Onchocerca volvulus		0.0402	1	1
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.0504	0.0861
Mycobacterium ulcerans	lipase LipD	0.0038	0.0504	1
Onchocerca volvulus		0.0402	1	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0165	0.3277
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0504	0.5
Leishmania major	phospholipase A1, putative	0.0402	1	1
Trypanosoma cruzi	phospholipase A1, putative	0.0402	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0165	0.3277
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.0504	0.0861
Trypanosoma cruzi	phospholipase A2-like protein, putative	0.0184	0.4322	0.402
Echinococcus multilocularis	tumor protein p63	0.0356	0.8819	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.0504	0.0861
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0874	0.0874
Onchocerca volvulus		0.0038	0.0504	0.0344
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0165	0.0165
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0	0.5
Trypanosoma cruzi	phospholipase A2-like protein, putative	0.0184	0.4322	0.402
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0504	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0244	0.5891	0.5891
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0504	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0165	0.5
Onchocerca volvulus		0.0038	0.0504	0.0344
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0165	0.3277
Leishmania major	hypothetical protein, conserved	0.0038	0.0504	0.0344
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0504	0.5
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0165	0.3277
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0165	0.0165
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0504	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0504	0.0504
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0504	0.0504
Brugia malayi	follicle stimulating hormone receptor	0.0244	0.5891	0.5822
Brugia malayi	beta-lactamase family protein	0.0038	0.0504	0.0344
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0165	0.5
Trypanosoma brucei	phospholipase A1, putative	0.0402	1	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0504	0.0344
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.0504	0.0861
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0504	0.0861
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0504	0.0504
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0504	0.0504
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0504	0.0504
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0504	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0165	0.0165
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0504	0.5
Trypanosoma cruzi	phospholipase A1, putative	0.0402	1	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0165	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0243	0.5848	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0504	0.0504
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.0504	0.0861
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0165	0.0282
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0165	0.3277

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.64 uM	Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)	ChEMBL.	10714508
IC50 (binding)	= 0.64 uM	Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)	ChEMBL.	10714508

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

PubChem: 17899989

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 223816