Detailed information for compound 214022

Basic information

Technical information
  • TDR Targets ID: 214022
  • Name: 9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-y l]-3H-purin-6-one
  • MW: 238.2 | Formula: C9H10N4O4
  • H donors: 2 H acceptors: 5 LogP: -0.95 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1OC[C@@H](O1)n1cnc2c1ncnc2O
  • InChi: 1S/C9H10N4O4/c14-1-6-16-2-5(17-6)13-4-12-7-8(13)10-3-11-9(7)15/h3-6,14H,1-2H2,(H,10,11,15)/t5-,6-/m1/s1
  • InChiKey: DPWZAYJKGZRDOB-PHDIDXHHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 9-[(2R,4R)-2-methylol-1,3-dioxolan-4-yl]-3H-purin-6-one

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 multilocularis arachidonate 5 lipoxygenase 0.0124 0.0609 0.6722
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0247 0.1342 0.2293
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.015 0.0766 0.0752
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0544 0.3122 0.5334
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0133 0.0666 0.3304
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0116 0.0561 0.0512
Echinococcus multilocularis dna polymerase kappa 0.0043 0.0126 0.0856
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0048 0.0152 0.0031
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0311 0.1729 0.1885
Leishmania major phosphopantetheinyl transferase-like protein 0.0048 0.0152 0.2286
Trypanosoma brucei DNA polymerase kappa, putative 0.0033 0.0063 0.0946
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.1706 0.3534
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.1001 0.5854 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0116 0.0561 0.0512
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.015 0.0766 0.1076
Trypanosoma brucei unspecified product 0.0036 0.0084 0.1266
Brugia malayi Pre-SET motif family protein 0.0219 0.1177 0.7321
Treponema pallidum penicillin-binding protein (pbp-3) 0.1466 0.8633 0.8612
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0126 0.189
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0108 0.0514 0.2997
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0126 0.189
Treponema pallidum penicillin-binding protein (pbp-1) 0.1694 1 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0133 0.0666 0.3984
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0133 0.0666 1
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0126 0.189
Mycobacterium ulcerans penicillin-binding protein PbpA 0.1001 0.5854 0.6733
Schistosoma mansoni glutaminase 0.0288 0.1587 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0307 0.1706 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.1706 0.3534
Treponema pallidum fructose-bisphosphate aldolase 0.0307 0.1706 0.1578
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0116 0.0561 0.0958
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0219 0.1177 0.7321
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0055 0.0083
Trypanosoma brucei hypothetical protein, conserved 0.0048 0.0152 0.2286
Onchocerca volvulus 0.0169 0.088 0.633
Echinococcus granulosus transcription factor Dp 1 0.0077 0.0329 0.3381
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0116 0.0561 0.8429
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.1001 0.5854 1
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0461 0.2625 0.4485
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.1706 0.3534
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0544 0.3122 0.3522
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0048 0.0152 1
Loa Loa (eye worm) glutaminase 2 0.0288 0.1587 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0126 0.189
Echinococcus multilocularis L aminoadipate semialdehyde 0.0169 0.088 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0133 0.0666 1
Mycobacterium ulcerans glutaminase 0.0288 0.1587 0.1718
Brugia malayi glutaminase DH11.1 0.0288 0.1587 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0048 0.0152 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0036 0.0084 0.1266
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0169 0.088 0.5382
Schistosoma mansoni lipoxygenase 0.0087 0.0386 0.216
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0126 0.189
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.1706 0.3534
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0126 0.189
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0116 0.0561 0.3302
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0544 0.3122 0.5209
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0133 0.0666 0.3984
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0133 0.0666 0.3984
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0133 0.0666 1
Schistosoma mansoni lipoxygenase 0.0124 0.0609 0.3617
Echinococcus multilocularis transcription factor Dp 1 0.0077 0.0329 0.3326
Chlamydia trachomatis transglycolase/transpeptidase 0.0772 0.4487 0.4402
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0126 0.189
Trichomonas vaginalis set domain proteins, putative 0.0249 0.1358 0.2755
Loa Loa (eye worm) glutaminase 0.0288 0.1587 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0133 0.0666 0.7424
Trichomonas vaginalis conserved hypothetical protein 0.0791 0.4597 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0307 0.1706 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0126 0.189
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0048 0.0152 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0791 0.4597 0.7796
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.1706 0.3534
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0126 0.189
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.1706 0.3534
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1694 1 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.088 0.5382
Trichomonas vaginalis glutaminase, putative 0.0288 0.1587 0.3268
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0133 0.0666 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0116 0.0561 0.3302
Echinococcus granulosus L aminoadipate semialdehyde 0.0169 0.088 1
Brugia malayi polk-prov protein 0.0033 0.0063 0.0051
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0126 0.189
Onchocerca volvulus 0.0249 0.1358 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0033 0.0063 0.0946
Echinococcus granulosus dna polymerase kappa 0.0043 0.0126 0.0932
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.015 0.0766 0.1308
Loa Loa (eye worm) hypothetical protein 0.0033 0.0063 0.0051
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0116 0.0561 0.6167
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1466 0.8633 1
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0126 0.189
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0791 0.4597 0.5256
Treponema pallidum penicillin-binding protein (pbp-2) 0.0791 0.4597 0.4514
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0311 0.1729 0.2954
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0169 0.088 0.5382
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.1706 0.3534
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0048 0.0152 0.0031
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0307 0.1706 1
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0461 0.2625 0.4338
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0048 0.0152 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0124 0.0609 0.6749
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0116 0.0561 0.6135
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0048 0.0152 0.026
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.1706 0.3534
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0311 0.1729 0.2766
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0133 0.0666 0.7403

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5 uM Antiviral activity of the compound was evaluated in mitogen-stimulated human peripheral blood mononuclear (PBM) cells infected with HIV-1 strain LAV ChEMBL. 8421287
IC50 (ADMET) > 100 uM Cytotoxicity of the compound against uninfected PHA-stimulated human peripheral blood mononuclear (PBM) cells was determined ChEMBL. 8421287
IC50 (ADMET) > 100 uM Cytotoxicity of the compound against uninfected PHA-stimulated vero cells was determined ChEMBL. 8421287
IC50 (ADMET) > 100 uM Cytotoxicity of the compound against uninfected PHA-stimulated CEM cells was determined ChEMBL. 8421287
IC50 (ADMET) > 100 uM Cytotoxicity of the compound against uninfected PHA-stimulated CEM cells was determined ChEMBL. 8421287

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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