TDR Targets

Basic information

Technical information

TDR Targets ID: 172116
Name: 8-cyclopropyl-1,3-dimethyl-7H-purine-2,6-dion e
MW: 220.228 | Formula: C10H12N4O2
H donors: 1 H acceptors: 3 LogP: 0.19 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Cn1c2[nH]c(nc2c(=O)n(c1=O)C)C1CC1
InChi: 1S/C10H12N4O2/c1-13-8-6(9(15)14(2)10(13)16)11-7(12-8)5-3-4-5/h5H,3-4H2,1-2H3,(H,11,12)
InChiKey: SZMWFUBOZRDQPO-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

8-cyclopropyl-1,3-dimethyl-7H-purine-2,6-quinone
8-cyclopropyltheophylline
35873-47-3
1H-Purine-2,6-dione, 8-cyclopropyl-3,7-dihydro-1,3-dimethyl-
NSC101797
1H-Purine-2,6-dione, 8-cyclopropyl-3,7-dihydro-1,3-dimethyl- (9CI)
8-Cyclopropyl theophylline
BRN 1126306
NSC 101797
Theophylline, 8-cyclopropyl-
Xanthine, 8-cyclopropyl-1,3-dimethyl-
NCIOpen2_006837
Oprea1_786902

Targets

Known targets for this compound

No curated genes were found associated with this compound

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	cathepsin L-like protease	0.2154	0.3129	1
Brugia malayi	Papain family cysteine protease containing protein	0.2154	0.3129	0.3129
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1481	0.0996	0.3182
Onchocerca volvulus		0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2154	0.3129	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.2154	0.3129	0.237
Trypanosoma brucei	cysteine peptidase C (CPC)	0.1678	0.1619	0.5173
Onchocerca volvulus		0.2154	0.3129	1
Brugia malayi	Cathepsin L-like precursor	0.2154	0.3129	0.3129
Trypanosoma cruzi	cysteine peptidase, putative	0.2154	0.3129	0.3129
Onchocerca volvulus		0.2154	0.3129	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2154	0.3129	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.2154	0.3129	1
Leishmania major	cathepsin L-like protease	0.2154	0.3129	1
Loa Loa (eye worm)	cathepsin B	0.1678	0.1619	0.0692
Trypanosoma cruzi	cysteine peptidase, putative	0.2154	0.3129	0.3129
Leishmania major	cathepsin L-like protease	0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2154	0.3129	1
Brugia malayi	Cathepsin L-like precursor	0.1481	0.0996	0.0996
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2154	0.3129	1
Toxoplasma gondii	cathepsin CPL	0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.2154	0.3129	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2154	0.3129	1
Brugia malayi	Cathepsin L-like precursor	0.2154	0.3129	0.3129
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2154	0.3129	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2154	0.3129	0.3129
Brugia malayi	cathepsin L-like precursor	0.1481	0.0996	0.0996
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2154	0.3129	1
Brugia malayi	Cathepsin L-like precursor	0.2154	0.3129	0.3129
Leishmania major	cathepsin L-like protease	0.2154	0.3129	1
Onchocerca volvulus	Cathepsin L homolog	0.2154	0.3129	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.2154	0.3129	0.3129
Entamoeba histolytica	cysteine proteinase, putative	0.1481	0.0996	0.3182
Onchocerca volvulus		0.2154	0.3129	1
Loa Loa (eye worm)	fibroinase	0.2154	0.3129	0.237
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2154	0.3129	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2154	0.3129	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2154	0.3129	1
Trypanosoma cruzi	cruzipain precursor, putative	0.2154	0.3129	0.3129
Echinococcus multilocularis	cathepsin b	0.4322	1	1
Giardia lamblia	Cathepsin B precursor	0.1678	0.1619	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2154	0.3129	1
Leishmania major	cathepsin L-like protease	0.2154	0.3129	1
Entamoeba histolytica	cysteine proteinase, putative	0.2154	0.3129	1
Plasmodium vivax	vivapain-2	0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2154	0.3129	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.2154	0.3129	0.3129
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.2154	0.3129	0.3129
Loa Loa (eye worm)	cysteine protease	0.2154	0.3129	0.237
Schistosoma mansoni	cathepsin F (C01 family)	0.2154	0.3129	0.3129
Leishmania major	cathepsin L-like protease	0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2154	0.3129	1
Entamoeba histolytica	cysteine proteinase, putative	0.2154	0.3129	1
Echinococcus granulosus	cathepsin l1	0.1481	0.0996	0.0996
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2154	0.3129	1
Onchocerca volvulus		0.2154	0.3129	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.1481	0.0996	0.0996
Schistosoma mansoni	cathepsin F (C01 family)	0.1481	0.0996	0.0996
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2154	0.3129	1
Brugia malayi	Cathepsin L-like precursor	0.2154	0.3129	0.3129
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2154	0.3129	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.2154	0.3129	0.3129
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4322	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1678	0.1619	0.5173
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2154	0.3129	1
Loa Loa (eye worm)	ctsf protein	0.2154	0.3129	0.237
Brugia malayi	Cathepsin L-like precursor	0.1481	0.0996	0.0996
Onchocerca volvulus		0.2154	0.3129	1
Onchocerca volvulus	Cathepsin F homolog	0.2154	0.3129	1
Echinococcus granulosus	cathepsin l1	0.2154	0.3129	0.3129
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2154	0.3129	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.4322	1	1
Echinococcus granulosus	cathepsin b	0.4322	1	1
Plasmodium vivax	vivapain-2	0.2154	0.3129	1
Loa Loa (eye worm)	hypothetical protein	0.4322	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.4322	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4322	1	1
Echinococcus granulosus	cathepsin b	0.4322	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2154	0.3129	1
Echinococcus multilocularis	cathepsin b	0.4322	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2154	0.3129	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.2154	0.3129	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.2154	0.3129	0.3129
Echinococcus multilocularis	cysteine protease	0.2154	0.3129	0.3129
Entamoeba histolytica	cysteine protease, putative	0.2154	0.3129	1
Leishmania major	cysteine peptidase A (CPA)	0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2154	0.3129	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.1481	0.0996	0.0996
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1678	0.1619	0.1619
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2154	0.3129	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4322	1	1
Onchocerca volvulus		0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2154	0.3129	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.2154	0.3129	0.237
Brugia malayi	Cathepsin L-like precursor	0.2154	0.3129	0.3129
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2154	0.3129	1
Loa Loa (eye worm)	hypothetical protein	0.2154	0.3129	0.237
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1678	0.1619	0.1619
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1481	0.0996	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.2154	0.3129	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.2154	0.3129	0.3129
Leishmania major	cathepsin L-like protease	0.2154	0.3129	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2154	0.3129	1
Brugia malayi	Cathepsin L-like precursor	0.2154	0.3129	0.3129
Onchocerca volvulus	Cathepsin L homolog	0.2154	0.3129	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2154	0.3129	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.2154	0.3129	1
Leishmania major	cathepsin L-like protease	0.2154	0.3129	1
Giardia lamblia	Cathepsin B precursor	0.1678	0.1619	0.5
Echinococcus multilocularis	cysteine protease	0.2154	0.3129	0.3129
Schistosoma mansoni	cathepsin F (C01 family)	0.2154	0.3129	0.3129
Giardia lamblia	Cathepsin B precursor	0.1678	0.1619	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.2154	0.3129	0.3129

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 42 nM	Inhibition of Adenylate Cyclase in Rat adipocytes	ChEMBL.	2258897
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 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)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	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

Search by CAS
ChEMBL: CHEMBL105134
PubChem: 97135

Bibliographic References

1 literature reference was 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 172116