TDR Targets

Basic information

Technical information

TDR Targets ID: 1404255
Name: (8R)-8-ethyl-4-methyl-2-(2,3,5-trichloropheny l)-7,8-dihydro-1H-imidazo[2,1-f]purin-5-one
MW: 398.674 | Formula: C16H14Cl3N5O
H donors: 1 H acceptors: 2 LogP: 3.77 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@H]1N=c2n(C1)c(=O)n(c1c2[nH]c(n1)c1cc(Cl)cc(c1Cl)Cl)C
InChi: 1S/C16H14Cl3N5O/c1-3-8-6-24-15(20-8)12-14(23(2)16(24)25)22-13(21-12)9-4-7(17)5-10(18)11(9)19/h4-5,8H,3,6H2,1-2H3,(H,21,22)/t8-/m1/s1
InChiKey: YYDHUJWLNPIBDS-MRVPVSSYSA-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

NCGC00159536-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	adenosine A3 receptor	Starlite/ChEMBL	References
Homo sapiens	hydroxyprostaglandin dehydrogenase 15-(NAD)	Starlite/ChEMBL	No references
Homo sapiens	K(lysine) acetyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium vivax	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium falciparum	histone acetyltransferase GCN5	Get druggable targets OG5_127781	All targets in OG5_127781
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus granulosus	histone acetyltransferase KAT2B	Get druggable targets OG5_127781	All targets in OG5_127781
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Giardia lamblia	Histone acetyltransferase GCN5	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium yoelii	histone acetyltransferase GCN5-related	Get druggable targets OG5_127781	All targets in OG5_127781
Babesia bovis	histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	Get druggable targets OG5_127781	All targets in OG5_127781
Loa Loa (eye worm)	acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Brugia malayi	acetyltransferase, GNAT family protein	Get druggable targets OG5_127781	All targets in OG5_127781
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	Get druggable targets OG5_127781	All targets in OG5_127781
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	Get druggable targets OG5_127781	All targets in OG5_127781
Candida albicans	bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Neospora caninum	Bromodomain containing protein, related	Get druggable targets OG5_127781	All targets in OG5_127781
Theileria parva	histone acetyltransferase Gcn5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Candida albicans	bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus granulosus	histone acetyltransferase KAT2B	Get druggable targets OG5_127781	All targets in OG5_127781
Schistosoma japonicum	ko:K06062 p300/CBP-associated factor, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Entamoeba histolytica	acetyltransferase, GNAT family	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium knowlesi	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium berghei	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Cryptosporidium hominis	histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	Get druggable targets OG5_127781	All targets in OG5_127781
Neospora caninum	hypothetical protein	Get druggable targets OG5_127781	All targets in OG5_127781
Cryptosporidium parvum	GCN5 like acetylase + bromodomain	Get druggable targets OG5_127781	All targets in OG5_127781

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	steroid dehydrogenase, putative	hydroxyprostaglandin dehydrogenase 15-(NAD)	266 aa	216 aa	22.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0342	0.0342
Echinococcus granulosus	semaphorin 5B	0.0046	0.2328	0.2398
Giardia lamblia	Histone acetyltransferase GCN5	0.0047	0.2416	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0342	0.0342
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0342	0.0342
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.002	0.0805	0.0805
Brugia malayi	Plexin repeat family protein	0.0109	0.6105	0.6105
Schistosoma mansoni	hypothetical protein	0.0046	0.2328	0.2328
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0342	0.0342
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0342	0.0342
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0342	0.0342
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0342	0.0342
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0342	0.0352
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0342	0.0342
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0342	0.0342
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0342	0.0352
Echinococcus multilocularis	semaphorin 5B	0.0046	0.2328	0.2328
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0342	0.0342
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0342	0.0342
Schistosoma mansoni	hypothetical protein	0.002	0.0805	0.0805
Schistosoma mansoni	hypothetical protein	0.0064	0.3394	0.3394
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0342	0.0342
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0342	0.0342
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0342	0.0342
Schistosoma mansoni	plexin	0.0064	0.3394	0.3394
Loa Loa (eye worm)	sema domain-containing protein	0.0046	0.2328	0.2328
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0342	0.0352
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0046	0.2328	0.2328
Brugia malayi	steroid hormone receptor	0.0012	0.0342	0.0342
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0342	0.0342
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0342	0.0342
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0342	0.0342
Onchocerca volvulus		0.0046	0.2328	0.3447
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0342	0.0342
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0342	0.0342
Echinococcus granulosus	transcription factor collier	0.002	0.0805	0.0829
Echinococcus granulosus	semaphorin 1A	0.0046	0.2328	0.2398
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0342	0.0342
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0051	0.2671	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0342	0.0342
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0342	0.0342
Entamoeba histolytica	protein kinase domain containing protein	0.0025	0.1123	0.1971
Echinococcus granulosus	exocyst complex component 2	0.002	0.0805	0.0829
Schistosoma mansoni	plexin	0.0109	0.6105	0.6105
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0342	0.0342
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0046	0.2328	0.2328
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0051	0.2671	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0342	0.0342
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0342	0.0342
Echinococcus granulosus	histone acetyltransferase KAT2B	0.017	0.9709	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0342	0.0342
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0342	0.0352
Brugia malayi	IPT/TIG domain containing protein	0.002	0.0805	0.0805
Loa Loa (eye worm)	hypothetical protein	0.002	0.0805	0.0805
Brugia malayi	DNA-binding protein LAG-1	0.002	0.0805	0.0805
Schistosoma mansoni	fibrocystin l	0.002	0.0805	0.0805
Brugia malayi	nuclear hormone receptor	0.0012	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0046	0.2328	0.2328
Entamoeba histolytica	acetyltransferase, GNAT family	0.0047	0.2416	1
Loa Loa (eye worm)	plexin A	0.0129	0.7293	0.7293
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0342	0.0342
Onchocerca volvulus		0.0109	0.6105	1
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0342	0.0352
Schistosoma mansoni	hypothetical protein	0.002	0.0805	0.0805
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0342	0.0342
Echinococcus multilocularis	plexin a4	0.0129	0.7293	0.7293
Schistosoma mansoni	hypothetical protein	0.0046	0.2328	0.2328
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0051	0.2671	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0342	0.0342
Brugia malayi	Probable exocyst complex component Sec5	0.002	0.0805	0.0805
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0342	0.0352
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0342	0.0342
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0342	0.0342
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0046	0.2328	0.2328
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0342	0.0342
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0051	0.2671	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0342	0.0352
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0342	0.0342
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0046	0.2328	0.2328
Loa Loa (eye worm)	hypothetical protein	0.002	0.0805	0.0805
Schistosoma mansoni	coup transcription factor	0.0012	0.0342	0.0342
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0342	0.0342
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0342	0.0342
Brugia malayi	ecdysteroid receptor	0.0012	0.0342	0.0342
Brugia malayi	plexin A	0.0129	0.7293	0.7293
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0342	0.0342
Brugia malayi	Sema domain containing protein	0.0046	0.2328	0.2328
Entamoeba histolytica	tyrosin kinase, putative	0.0025	0.1123	0.1971
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0342	0.0342
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0342	0.0342
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0342	0.0352
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0342	0.0342
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3394	0.3394
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0342	0.0342
Schistosoma mansoni	semaphorin 5-related	0.0046	0.2328	0.2328
Echinococcus multilocularis	transcription factor collier	0.002	0.0805	0.0805
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0051	0.2671	0.2751
Loa Loa (eye worm)	hypothetical protein	0.0046	0.2328	0.2328
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0109	0.6105	0.6105
Echinococcus multilocularis	hypothetical protein	0.0046	0.2328	0.2328
Echinococcus multilocularis	exocyst complex component 2	0.002	0.0805	0.0805
Echinococcus granulosus	plexin a4	0.0129	0.7293	0.7512
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0051	0.2671	1
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0342	0.0342
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0342	0.0352
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.002	0.0805	0.0805
Loa Loa (eye worm)	sema domain-containing protein	0.0046	0.2328	0.2328
Brugia malayi	Sema domain containing protein	0.0046	0.2328	0.2328
Plasmodium falciparum	histone acetyltransferase GCN5	0.0047	0.2416	0.5
Brugia malayi	hypothetical protein	0.0046	0.2328	0.2328
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0342	0.0342
Brugia malayi	hypothetical protein	0.0046	0.2328	0.2328
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0342	0.0342

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4 nM	Inverse agonist activity at human recombinant A3 adenosine receptor expressed CHO cells by [35S]GTPgammaS binding assay	ChEMBL.	21675777
Ki (binding)	= 0.441 nM	Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 90 mins by gamma counting analysis	ChEMBL.	23200243
Ki (binding)	= 9.54 nM	Competitive binding affinity to human adenosine A3 receptor expressed in CHO cells after 90 mins by flow cytometric analysis in presence of MRS5449	ChEMBL.	23200243
Potency (functional)	2.8184 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398]	ChEMBL.	No reference
Potency (functional)	= 8.9125 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference

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

ChEMBL: CHEMBL1562432

Bibliographic References

2 literature references were collected for this gene.

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

Detailed information for compound 1404255