TDR Targets

Basic information

Technical information

TDR Targets ID: 111412
Name: (1R,4R)-4-(6-aminopurin-9-yl)-N-hydroxycyclop ent-2-ene-1-carboxamide
MW: 260.252 | Formula: C11H12N6O2
H donors: 3 H acceptors: 5 LogP: -0.61 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@H]1C=C[C@@H](C1)n1cnc2c1ncnc2N
InChi: 1S/C11H12N6O2/c12-9-8-10(14-4-13-9)17(5-15-8)7-2-1-6(3-7)11(18)16-19/h1-2,4-7,19H,3H2,(H,16,18)(H2,12,13,14)/t6-,7-/m0/s1
InChiKey: CJIKFXCNDDQKNZ-BQBZGAKWSA-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

(1R,4R)-4-(6-aminopurin-9-yl)cyclopent-2-ene-1-carbohydroxamic acid
(1R,4R)-4-(6-aminopurin-9-yl)-1-cyclopent-2-enecarbohydroxamic acid
(1R,4R)-4-(6-aminopurin-9-yl)-N-hydroxy-cyclopent-2-ene-1-carboxamide
(1R,4R)-4-adenin-9-ylcyclopent-2-ene-1-carbohydroxamic acid
(1R,4R)-4-(6-amino-9-purinyl)-1-cyclopent-2-enecarbohydroxamic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adenylate cyclase 5	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	adenylyl cyclase 3	Get druggable targets OG5_126919	All targets in OG5_126919
Echinococcus granulosus	adenylate cyclase 9	Get druggable targets OG5_126919	All targets in OG5_126919
Onchocerca volvulus	Adenylate cyclase type 3 homolog	Get druggable targets OG5_126919	All targets in OG5_126919
Brugia malayi	Adenylyl cyclase protein	Get druggable targets OG5_126919	All targets in OG5_126919
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126919	All targets in OG5_126919
Onchocerca volvulus		Get druggable targets OG5_126919	All targets in OG5_126919
Onchocerca volvulus		Get druggable targets OG5_126919	All targets in OG5_126919
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126919	All targets in OG5_126919
Onchocerca volvulus	Adenylate cyclase type 2 homolog	Get druggable targets OG5_126919	All targets in OG5_126919
Echinococcus multilocularis	adenylate cyclase 9	Get druggable targets OG5_126919	All targets in OG5_126919

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
Echinococcus multilocularis	neutral amino acid transporter excitatory amino acid transporter	0.0263	0.1235	0.1231
Loa Loa (eye worm)	glutamate receptor 1	0.0505	0.4056	0.8056
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0462	0.3549	0.3546
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0433	0.3216	0.3213
Echinococcus multilocularis	neutral amino acid transporter A	0.0263	0.1235	0.1231
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0612	0.5302	0.53
Schistosoma mansoni	ATP-binding cassette transporter	0.0462	0.3549	0.422
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.1017	1	1
Loa Loa (eye worm)	hypothetical protein	0.0244	0.1021	0.2028
Plasmodium falciparum	proteasome subunit beta type-5	0.0445	0.3354	1
Echinococcus granulosus	glutamate receptor 2	0.0448	0.3386	0.3383
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0445	0.3354	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.1017	1	1
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0306	0.1742	0.5186
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0734	0.672	0.6718
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0225	0.08	0.0795
Mycobacterium ulcerans	proteasome PrcB	0.0445	0.3354	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.1017	1	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.0157	0.0005	0.001
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0612	0.5302	0.53
Onchocerca volvulus		0.0218	0.071	0.5204
Echinococcus granulosus	excitatory amino acid transporter 2	0.0263	0.1235	0.1231
Brugia malayi	metabotropic glutamate receptor type 2	0.0294	0.1597	0.3929
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0239	0.0955	0.095
Brugia malayi	SWIRM domain containing protein	0.0244	0.1021	0.2508
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0225	0.08	0.0795
Echinococcus granulosus	Excitatory amino acid transporter	0.0263	0.1235	0.1231
Echinococcus granulosus	neutral amino acid transporter A	0.0263	0.1235	0.1231
Loa Loa (eye worm)	hypothetical protein	0.0273	0.136	0.2701
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.1017	1	1
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0445	0.3354	1
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0445	0.3354	1
Onchocerca volvulus	Excitatory amino acid transporter homolog	0.0263	0.1235	0.908
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0273	0.136	0.1614
Schistosoma mansoni	glutamate receptor kainate	0.0462	0.3549	0.422
Loa Loa (eye worm)	thymidylate synthase	0.0218	0.071	0.1411
Echinococcus multilocularis	Excitatory amino acid transporter	0.0263	0.1235	0.1231
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0462	0.3549	0.3546
Brugia malayi	Proteasome A-type and B-type family protein	0.0445	0.3354	0.8266
Echinococcus multilocularis	excitatory amino acid transporter 2	0.0263	0.1235	0.1231
Schistosoma mansoni	glutamate receptor kainate	0.0879	0.8403	1
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0445	0.3354	0.5
Wolbachia endosymbiont of Brugia malayi	Na+/H+-dicarboxylate symporter	0.0263	0.1235	0.5
Loa Loa (eye worm)	hypothetical protein	0.0273	0.136	0.2701
Onchocerca volvulus		0.0273	0.136	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.1017	1	1
Echinococcus multilocularis	neutral amino acid transporter A	0.0263	0.1235	0.1231
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0445	0.3354	0.3987
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0202	0.0528	0.105
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0445	0.3354	0.5
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0306	0.1742	0.5186
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0452	0.3438	0.4088
Loa Loa (eye worm)	hypothetical protein	0.059	0.5035	1
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0239	0.0955	0.095
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0643	0.5653	0.5651
Schistosoma mansoni	glutamate receptor AMPA	0.0462	0.3549	0.422
Brugia malayi	Receptor family ligand binding region containing protein	0.0202	0.0528	0.1292
Echinococcus multilocularis	sodium:dicarboxylate symporter	0.0263	0.1235	0.1231
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0195	0.0448	0.0443
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0498	0.3967	0.978
Schistosoma mansoni	solute carrier family 1 (glial high affinity glutamate transporter	0.0263	0.1235	0.1465
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0445	0.3354	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0317	0.1866	0.1862
Echinococcus multilocularis	thymidylate synthase	0.0218	0.071	0.0706
Echinococcus granulosus	glutamate receptor 2	0.0643	0.5653	0.5651
Chlamydia trachomatis	glutamate symporter	0.0263	0.1235	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0273	0.136	0.1614
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0643	0.5653	0.5651
Onchocerca volvulus		0.0244	0.1021	0.7498
Schistosoma mansoni	glutamate receptor kainate	0.0879	0.8403	1
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0445	0.3354	0.335
Echinococcus multilocularis	NMDA receptor	0.0612	0.5302	0.53
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0202	0.0528	0.105
Schistosoma mansoni	hypothetical protein	0.0195	0.0448	0.0528
Brugia malayi	Glutamate receptor 2 precursor	0.0505	0.4056	1
Echinococcus granulosus	proteasome prosome macropain	0.0445	0.3354	0.335
Loa Loa (eye worm)	hypothetical protein	0.0193	0.042	0.0834
Loa Loa (eye worm)	excitatory amino acid transporter	0.0263	0.1235	0.2454
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0306	0.1742	0.5186
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0445	0.3354	1
Echinococcus multilocularis	neutral amino acid transporter A	0.0263	0.1235	0.1231
Echinococcus multilocularis	glutamate receptor 2	0.0505	0.4056	0.4053
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0445	0.3354	1
Loa Loa (eye worm)	adenylyl cyclase 3	0.0167	0.0119	0.0237
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.036	0.237	0.5838
Loa Loa (eye worm)	glutamate receptor	0.0498	0.3967	0.7878
Onchocerca volvulus	Adenylate cyclase type 3 homolog	0.0196	0.0455	0.3319
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0005	0.001
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.059	0.5035	0.5033
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0306	0.1742	0.5186
Echinococcus multilocularis	glutamate receptor 2	0.0448	0.3386	0.3383
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0433	0.3216	0.3213
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0218	0.071	0.084
Schistosoma mansoni	metabotropic glutamate receptor	0.0294	0.1597	0.1895
Echinococcus granulosus	nmda type glutamate receptor	0.0317	0.1866	0.1862
Onchocerca volvulus		0.0178	0.0255	0.1842
Echinococcus granulosus	excitatory amino acid transporter 3	0.0263	0.1235	0.1231
Mycobacterium tuberculosis	Probable C4-dicarboxylate-transport transmembrane protein DctA	0.0263	0.1235	0.1987
Loa Loa (eye worm)	glutamate receptor 2	0.0462	0.3549	0.7049
Brugia malayi	Trypsin family protein	0.0273	0.136	0.3345
Echinococcus granulosus	neutral amino acid transporter A	0.0263	0.1235	0.1231
Echinococcus granulosus	Excitatory amino acid transporter	0.0263	0.1235	0.1231
Brugia malayi	Glutamate receptor 1 precursor	0.0505	0.4056	1
Echinococcus multilocularis	Excitatory amino acid transporter	0.0263	0.1235	0.1231
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0225	0.08	0.0946
Schistosoma mansoni	glutamate receptor NMDA	0.0599	0.5146	0.6122
Echinococcus multilocularis	excitatory amino acid transporter 3	0.0263	0.1235	0.1231
Leishmania major	proteasome beta 5 subunit, putative	0.0445	0.3354	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0306	0.1742	0.5186
Schistosoma mansoni	glutamate receptor AMPA	0.0462	0.3549	0.422
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0612	0.5302	0.53
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0445	0.3354	0.5
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0445	0.3354	0.666
Echinococcus granulosus	metabotropic glutamate receptor 5	0.059	0.5035	0.5033
Echinococcus multilocularis	excitatory amino acid transporter 2	0.0263	0.1235	0.1231
Schistosoma mansoni	glutamate receptor NMDA	0.0462	0.3549	0.422
Echinococcus granulosus	excitatory amino acid transporter 2	0.0263	0.1235	0.1231
Schistosoma mansoni	metabotropic glutamate receptor	0.0433	0.3216	0.3824
Toxoplasma gondii	proteasome subunit beta type, putative	0.0445	0.3354	1
Brugia malayi	Excitatory amino acid transporter	0.0263	0.1235	0.3037
Brugia malayi	thymidylate synthase	0.0218	0.071	0.1741
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0195	0.0448	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0225	0.08	0.1588
Loa Loa (eye worm)	hypothetical protein	0.0225	0.08	0.1588
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0528	0.105
Echinococcus granulosus	sodium:dicarboxylate symporter	0.0263	0.1235	0.1231
Echinococcus multilocularis	glutamate receptor 2	0.0643	0.5653	0.5651
Echinococcus granulosus	neutral amino acid transporter	0.0263	0.1235	0.1231
Echinococcus granulosus	thymidylate synthase	0.0218	0.071	0.0706

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.9 uM	Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.	ChEMBL.	12747789
IC50 (binding)	= 4.9 uM	Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.	ChEMBL.	12747789

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: 10989023

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 111412