TDR Targets

Basic information

Technical information

TDR Targets ID: 1441794
Name: 6-amino-1-(3,4-dimethylphenyl)-2-[2-oxo-2-(4- phenylpiperazin-1-yl)ethyl]sulfanylpyrimidin- 4-one
MW: 449.568 | Formula: C24H27N5O2S
H donors: 1 H acceptors: 2 LogP: 3.34 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCN(CC1)c1ccccc1)CSc1nc(=O)cc(n1c1ccc(c(c1)C)C)N
InChi: 1S/C24H27N5O2S/c1-17-8-9-20(14-18(17)2)29-21(25)15-22(30)26-24(29)32-16-23(31)28-12-10-27(11-13-28)19-6-4-3-5-7-19/h3-9,14-15H,10-13,16,25H2,1-2H3
InChiKey: RJGSKIJWXMYTPC-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

6-amino-1-(3,4-dimethylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-pyrimidin-4-one
6-amino-1-(3,4-dimethylphenyl)-2-[[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio]-4-pyrimidinone
6-amino-1-(3,4-dimethylphenyl)-2-[[2-keto-2-(4-phenylpiperazin-1-yl)ethyl]thio]pyrimidin-4-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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
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
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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0331	0.181	0.1377
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0369	0.2215	0.2215
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0738	0.6144	0.6144
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0594	0.4612	0.4612
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0593	0.4602	0.4602
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0818	0.6999	0.6999
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0818	0.6999	0.6999
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.11	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0714	0.5891	0.5891
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.11	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0818	0.6999	0.6999
Schistosoma mansoni	immunophilin	0.0331	0.181	0.181
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0594	0.4612	0.4612
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0875	0.7603	0.7603
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0658	0.5286	0.5286
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0331	0.181	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.11	1	1
Echinococcus multilocularis	serine protein kinase ATM	0.0208	0.0503	0.0503
Loa Loa (eye worm)	hypothetical protein	0.0232	0.0756	0.0756
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0208	0.0503	0.0503
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0331	0.181	0.1377
Trichomonas vaginalis	immunophilin, putative	0.0331	0.181	0.181
Echinococcus multilocularis	fk506 binding protein	0.0331	0.181	0.181
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0658	0.5286	0.5286
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0594	0.4612	0.4612
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0369	0.2215	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.11	1	1
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0331	0.181	0.181
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0208	0.0503	0.0503
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0285	0.1326	0.1326
Echinococcus granulosus	serine protein kinase ATM	0.0208	0.0503	0.0503
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0818	0.6999	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0875	0.7603	0.7603
Schistosoma mansoni	immunophilin	0.0285	0.1326	0.1326
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0331	0.181	0.181
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0331	0.181	0.1377
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0658	0.5286	0.5286
Loa Loa (eye worm)	phosphatidylinositol 3	0.0369	0.2215	0.2215
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0818	0.6999	0.6999
Trichomonas vaginalis	PIKK family atypical protein kinase	0.11	1	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0285	0.1326	0.1326
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0331	0.181	0.1377
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0818	0.6999	0.6999
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.11	1	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0208	0.0503	0.0503
Giardia lamblia	GTOR	0.11	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0295	0.143	0.143
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0369	0.2215	0.2215
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0331	0.181	0.181
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0369	0.2215	0.0494
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.11	1	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0369	0.2215	0.2215
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0876	0.7613	0.7085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0651	0.5217	0.5217
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0593	0.4602	0.4602
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0369	0.2215	0.2215
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0651	0.5217	0.5217
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12	0.0331	0.181	0.181
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0674	0.0674
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0503	0.0503
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0331	0.181	0.5
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0331	0.181	0.1377
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0369	0.2215	0.2215
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0331	0.181	0.181
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0208	0.0503	0.0503
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.11	1	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0331	0.181	0.181
Trichomonas vaginalis	PIKK family atypical protein kinase	0.11	1	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0457	0.3152	0.279
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0331	0.181	0.5
Schistosoma mansoni	immunophilin	0.0331	0.181	0.181
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0331	0.181	0.1377
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0369	0.2215	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0875	0.7603	0.7603
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0875	0.7603	0.7603
Trichomonas vaginalis	fk506-binding protein, putative	0.0331	0.181	0.181
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0331	0.181	0.181
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0818	0.6999	0.6999
Loa Loa (eye worm)	hypothetical protein	0.0285	0.1326	0.1326
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0331	0.181	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0369	0.2215	0.1803
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0331	0.181	0.1377
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0369	0.2215	0.1803
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.11	1	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.11	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0369	0.2215	0.2215
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0208	0.0503	0.0503
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0232	0.0756	0.039
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.052	0.3826	0.35
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0369	0.2215	0.0494
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0369	0.2215	0.2215
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0208	0.0503	0.0503
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0208	0.0503	0.0503
Loa Loa (eye worm)	phosphatidylinositol 3	0.11	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0232	0.0756	0.0756
Trichomonas vaginalis	PIKK family atypical protein kinase	0.094	0.8287	0.8287
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.0331	0.181	0.1377
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.11	1	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0876	0.7613	0.7487
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.11	1	1
Loa Loa (eye worm)	FKBP5 protein	0.0331	0.181	0.181
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0875	0.7603	0.7603
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0593	0.4602	0.4602
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0208	0.0503	0.0503
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0331	0.181	0.181
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.11	1	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0369	0.2215	0.2215
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0818	0.6999	0.6999
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0331	0.181	0.181
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0208	0.0503	0.0503
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0369	0.2215	0.2215
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0876	0.7613	0.7487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0594	0.4612	0.4612

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.9433 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)	10.4179 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 DNA Polymerase Beta. (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

ChEMBL: CHEMBL1599052

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1441794