Detailed information for compound 113418

Basic information

Technical information
  • TDR Targets ID: 113418
  • Name: (1S,4S)-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-/m1/s1
  • InChiKey: CJIKFXCNDDQKNZ-RNFRBKRXSA-N  


Substructure search Similarity search

Network

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Synonyms

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

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
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 100 uM Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells. ChEMBL. 12747789
IC50 (binding) = 100 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

Bibliographic References

1 literature reference was collected for this gene.

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