Detailed information for compound 929099

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.187 | Formula: C15H15BrN5O7P
  • H donors: 4 H acceptors: 9 LogP: -1.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2c1cncc(c1)Br)COP(=O)(O)O
  • InChi: 1S/C15H15BrN5O7P/c16-8-1-7(2-17-3-8)10-11-14(19-5-18-10)21(6-20-11)15-13(23)12(22)9(28-15)4-27-29(24,25)26/h1-3,5-6,9,12-13,15,22-23H,4H2,(H2,24,25,26)/t9-,12-,13-,15-/m1/s1
  • InChiKey: HJHZKPCHXUMEBE-QGMIFYJMSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 Starlite/ChEMBL References
Homo sapiens 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania infantum hypothetical protein, conserved 2'-deoxynucleoside 5'-phosphate N-hydrolase 1   163 aa 170 aa 27.6 %
Leishmania mexicana hypothetical protein, conserved 2'-deoxynucleoside 5'-phosphate N-hydrolase 1   163 aa 169 aa 29.0 %
Trypanosoma cruzi hypothetical protein, conserved 2'-deoxynucleoside 5'-phosphate N-hydrolase 1   163 aa 140 aa 25.7 %
Leishmania major hypothetical protein, conserved 2'-deoxynucleoside 5'-phosphate N-hydrolase 1   163 aa 161 aa 26.1 %
Candida albicans one of three chitinase genes similar to S. cerevisiae CTS1 (YLR286C) 2'-deoxynucleoside 5'-phosphate N-hydrolase 1   163 aa 146 aa 22.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Calcitonin receptor-like protein seb-1 0.0042 0.0054 0.0265
Loa Loa (eye worm) beta-lactamase 0.0041 0.0035 0.0171
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0034 0.0034
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0058 0.0303 0.0786
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0089 0.0776 0.0776
Trypanosoma cruzi hypothetical protein, conserved 0.0322 0.4364 1
Echinococcus multilocularis neuropeptide s receptor 0.0392 0.5446 0.5446
Echinococcus granulosus geminin 0.0144 0.1617 0.192
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0035 0.0041
Leishmania major hypothetical protein, conserved 0.0322 0.4364 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0089 0.0776 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0035 0.0171
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0035 0.0171
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0262 0.3443 1
Echinococcus granulosus neuropeptide s receptor 0.0392 0.5446 0.6467
Brugia malayi beta-lactamase 0.0041 0.0035 0.0171
Loa Loa (eye worm) hypothetical protein 0.0041 0.0035 0.0171
Entamoeba histolytica hypothetical protein 0.0041 0.0034 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0054 0.0265
Trypanosoma cruzi hypothetical protein 0.0322 0.4364 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0035 0.0041
Onchocerca volvulus 0.0041 0.0035 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0089 0.0776 1
Schistosoma mansoni hypothetical protein 0.0144 0.1617 0.192
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0089 0.0776 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0035 0.0171
Onchocerca volvulus 0.0041 0.0035 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.0776 0.3829
Trypanosoma cruzi hypothetical protein, conserved 0.0322 0.4364 1
Brugia malayi hypothetical protein 0.0041 0.0034 0.0169
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0034 0.0041
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0041 0.0035 0.0171
Trichomonas vaginalis conserved hypothetical protein 0.0322 0.4364 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0089 0.0776 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0042 0.0054 0.0265
Echinococcus multilocularis microtubule associated protein 2 0.0585 0.8421 0.8421
Trypanosoma cruzi hypothetical protein 0.0322 0.4364 1
Schistosoma mansoni microtubule-associated protein tau 0.0585 0.8421 1
Echinococcus multilocularis muscleblind protein 1 0.017 0.2026 0.2026
Loa Loa (eye worm) hypothetical protein 0.0041 0.0035 0.0171
Brugia malayi Muscleblind-like protein 0.017 0.2026 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0035 0.0041
Echinococcus multilocularis neuropeptide receptor A26 0.0392 0.5446 0.5446
Echinococcus granulosus muscleblind protein 0.017 0.2026 0.2406
Entamoeba histolytica hypothetical protein 0.0041 0.0034 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0058 0.0303 0.0786
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0089 0.0776 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0089 0.0776 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0035 0.0171
Echinococcus granulosus peptidase Clp S14 family 0.0058 0.0303 0.0359
Entamoeba histolytica hypothetical protein 0.0041 0.0034 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0042 0.0054 0.0265
Trypanosoma cruzi hypothetical protein, conserved 0.0322 0.4364 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0089 0.0776 0.0922
Loa Loa (eye worm) hypothetical protein 0.0041 0.0035 0.0171
Brugia malayi beta-lactamase family protein 0.0041 0.0035 0.0171
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0089 0.0776 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0089 0.0776 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0058 0.0303 0.0303
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0089 0.0776 1
Entamoeba histolytica hypothetical protein 0.0041 0.0034 0.5
Brugia malayi Probable ClpP-like protease 0.0089 0.0776 0.3829
Loa Loa (eye worm) hypothetical protein 0.017 0.2026 1
Echinococcus multilocularis geminin 0.0144 0.1617 0.1617
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0089 0.0776 0.5
Onchocerca volvulus 0.0041 0.0035 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0034 0.0041
Schistosoma mansoni hypothetical protein 0.0144 0.1617 0.192
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0058 0.0303 0.3615
Echinococcus granulosus neuropeptide receptor A26 0.0392 0.5446 0.6467
Trypanosoma brucei nucleoside 2-deoxyribosyltransferase 0.0322 0.4364 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0089 0.0776 0.5
Echinococcus multilocularis muscleblind protein 0.017 0.2026 0.2026
Schistosoma mansoni hypothetical protein 0.0041 0.0034 0.0041
Brugia malayi beta-lactamase family protein 0.0041 0.0035 0.0171
Schistosoma mansoni peptidase Clp (S14 family) 0.0089 0.0776 0.0922
Echinococcus granulosus microtubule associated protein 2 0.0585 0.8421 1
Loa Loa (eye worm) hypothetical protein 0.017 0.2026 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.6 uM Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically ChEMBL. 25108359
Ki (binding) = 3.9 uM Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically ChEMBL. 25108359

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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