Detailed information for compound 1085650

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 252.002 | Formula: C6H7BrNO3P
  • H donors: 2 H acceptors: 4 LogP: -0.45 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccnc(c1)CP(=O)(O)O
  • InChi: 1S/C6H7BrNO3P/c7-5-1-2-8-6(3-5)4-12(9,10)11/h1-3H,4H2,(H2,9,10,11)
  • InChiKey: CXQPSDJHCUEQEE-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0231 0.0679
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0287 0.3322
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0858 0.0856
Loa Loa (eye worm) hypothetical protein 0.0041 0.1095 0.4348
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0858 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0287 0.3322
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0287 0.3322
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0141 0.0559
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0858 0.341
Schistosoma mansoni hypothetical protein 0.0021 0.0141 0.0242
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0858 0.0856
Brugia malayi beta-lactamase family protein 0.0036 0.0858 0.2349
Loa Loa (eye worm) hypothetical protein 0.0036 0.0858 0.341
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0002 0.5
Trichomonas vaginalis esterase, putative 0.0036 0.0858 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0858 0.4033
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0858 0.0856
Toxoplasma gondii ABC1 family protein 0.0036 0.0858 0.5
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0858 1
Mycobacterium ulcerans lipase LipD 0.0036 0.0858 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0287 0.0284
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0858 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.1994 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0858 0.341
Loa Loa (eye worm) hypothetical protein 0.0024 0.0287 0.1139
Loa Loa (eye worm) hypothetical protein 0.0072 0.2517 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0858 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0858 0.5
Brugia malayi PHD-finger family protein 0.0025 0.0344 0.0234
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.1994 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0867 0.4076
Loa Loa (eye worm) hypothetical protein 0.0018 0.0002 0.0009
Loa Loa (eye worm) hypothetical protein 0.0018 0.0002 0.0009
Brugia malayi beta-lactamase 0.0036 0.0858 0.2349
Onchocerca volvulus 0.0036 0.0858 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0858 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0858 0.341
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0287 0.5
Mycobacterium tuberculosis Conserved protein 0.0036 0.0858 0.0856
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0287 0.3322
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0858 0.0856
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0867 0.4076
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0858 0.5
Brugia malayi Bromodomain containing protein 0.0076 0.272 1
Onchocerca volvulus 0.0036 0.0858 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1185 0.4709
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0287 0.3322
Loa Loa (eye worm) hypothetical protein 0.0024 0.0287 0.1139
Loa Loa (eye worm) hypothetical protein 0.0018 0.0002 0.0009
Leishmania major hypothetical protein, conserved 0.0036 0.0858 1
Mycobacterium leprae Probable lipase LipE 0.0036 0.0858 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0858 0.341
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0231 0.0739
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0858 0.3702
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0858 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0287 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0002 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0231 0.0739
Mycobacterium ulcerans hypothetical protein 0.0024 0.0287 0.3322
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0858 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0858 0.3702
Mycobacterium ulcerans beta-lactamase 0.0036 0.0858 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0002 0.0009
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0858 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0287 0.0284
Loa Loa (eye worm) beta-lactamase 0.0036 0.0858 0.341
Loa Loa (eye worm) hypothetical protein 0.0018 0.0002 0.0009
Mycobacterium ulcerans hypothetical protein 0.0036 0.0858 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0287 0.5
Mycobacterium tuberculosis Conserved protein 0.0036 0.0858 0.0856
Loa Loa (eye worm) hypothetical protein 0.0039 0.0982 0.3902
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0287 0.3322
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0858 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0858 0.2349
Loa Loa (eye worm) hypothetical protein 0.0036 0.0858 0.341
Loa Loa (eye worm) hypothetical protein 0.0036 0.0858 0.341
Schistosoma mansoni bromodomain containing protein 0.0064 0.2164 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0858 0.0856
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0858 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0287 0.3322
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0858 0.0856
Onchocerca volvulus 0.0036 0.0858 1
Brugia malayi beta-lactamase family protein 0.0036 0.0858 0.2349
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0858 0.0856
Brugia malayi Bromodomain containing protein 0.0039 0.0979 0.2845
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0858 0.4033
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0858 0.0856
Loa Loa (eye worm) hypothetical protein 0.0024 0.0287 0.1139

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 32.7 uM Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins ChEMBL. 21561155

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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