Detailed information for compound 696160

Basic information

Technical information
  • TDR Targets ID: 696160
  • Name: phenylmethyl 2-(6-butyl-4,7-dimethyl-1,3-diox opurino[7,8-a]imidazol-2-yl)acetate
  • MW: 423.465 | Formula: C22H25N5O4
  • H donors: 0 H acceptors: 4 LogP: 3.48 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c(C)cn2c1nc1c2c(=O)n(c(=O)n1C)CC(=O)OCc1ccccc1
  • InChi: 1S/C22H25N5O4/c1-4-5-11-25-15(2)12-26-18-19(23-21(25)26)24(3)22(30)27(20(18)29)13-17(28)31-14-16-9-7-6-8-10-16/h6-10,12H,4-5,11,13-14H2,1-3H3
  • InChiKey: VBQJKFMEXMFHBR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • phenylmethyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-purino[7,8-a]imidazol-2-yl)acetate
  • 2-(6-butyl-4,7-dimethyl-1,3-dioxo-2-purino[7,8-a]imidazolyl)acetic acid phenylmethyl ester
  • 2-(6-butyl-1,3-diketo-4,7-dimethyl-purino[7,8-a]imidazol-2-yl)acetic acid benzyl ester
  • phenylmethyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-purino[7,8-a]imidazol-2-yl)ethanoate

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
Onchocerca volvulus Huntingtin homolog 0.0124 0.6994 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.0384 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0384 0.0654
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0384 0.0654
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0873 0.0942
Echinococcus granulosus ornithine aminotransferase 0.0022 0.0532 0.0154
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0154 0.8883 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0022 0.0532 0.0224
Toxoplasma gondii hypothetical protein 0.0027 0.0873 0.0942
Schistosoma mansoni hypothetical protein 0.0171 1 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0022 0.0532 0.0154
Leishmania major DNA polymerase eta, putative 0.0019 0.0384 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0873 0.0942
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.4156 0.3923
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.4156 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0022 0.0532 0.0174
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.4156 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0384 0.0654
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0384 0.0654
Loa Loa (eye worm) hypothetical protein 0.0124 0.6994 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.4156 0.3923
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0022 0.0532 0.0174
Leishmania major DNA polymerase kappa, putative 0.0019 0.0384 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.4156 0.3923
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0022 0.0532 0.0174
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0022 0.0532 0.0174
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0384 0.5
Echinococcus granulosus Aminotransferase class III 0.0022 0.0532 0.0154
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0384 0.0654
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.4156 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0384 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0384 0.0654
Brugia malayi hypothetical protein 0.0124 0.6994 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0384 0.0654
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.243 0.2129
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0384 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0384 0.0654
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.4156 0.4438
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.4156 0.434
Loa Loa (eye worm) hypothetical protein 0.0124 0.6994 1
Trypanosoma brucei RNA helicase, putative 0.0106 0.5865 1
Mycobacterium tuberculosis Probable aminotransferase 0.0154 0.8883 1
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0022 0.0532 0.0174
Schistosoma mansoni hypothetical protein 0.0106 0.5865 0.57
Loa Loa (eye worm) hypothetical protein 0.0079 0.4156 0.5707
Schistosoma mansoni hypothetical protein 0.0171 1 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0154 0.8883 1
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0022 0.0532 0.0174
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0384 0.0654
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0154 0.8883 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0384 0.0654
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.0384 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0384 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.4156 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.243 0.2408
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.4156 1
Echinococcus multilocularis geminin 0.0171 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0384 0.0654
Mycobacterium ulcerans L-lysine aminotransferase 0.0022 0.0532 0.0174
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.243 0.2408
Mycobacterium ulcerans hypothetical protein 0.0154 0.8883 1
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0022 0.0532 0.0174
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0384 0.0654
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.243 0.2274
Onchocerca volvulus Huntingtin homolog 0.0124 0.6994 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.4156 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0384 0.0654
Brugia malayi Probable ClpP-like protease 0.0079 0.4156 0.5707
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.4156 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0384 0.0654
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0027 0.0873 0.0409
Trypanosoma brucei unspecified product 0.0019 0.0384 0.0654
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0022 0.0532 0.0174
Giardia lamblia DINP protein human, muc B family 0.0019 0.0384 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.243 0.2129
Mycobacterium ulcerans acetylornithine aminotransferase 0.0022 0.0532 0.0174
Echinococcus multilocularis ornithine aminotransferase 0.0022 0.0532 0.0154
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0384 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.4156 1
Echinococcus multilocularis ornithine aminotransferase 0.0022 0.0532 0.0154
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0154 0.8883 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.4156 0.4438
Echinococcus multilocularis Aminotransferase class III 0.0022 0.0532 0.0154

Activities

No activities found for this compound.

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

No literature references available for this target.

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