Detailed information for compound 522347

Basic information

Technical information
  • TDR Targets ID: 522347
  • Name: methylboronic acid
  • MW: 59.8602 | Formula: CH5BO2
  • H donors: 2 H acceptors: 2 LogP: -0.47 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: CB(O)O
  • InChi: 1S/CH5BO2/c1-2(3)4/h3-4H,1H3
  • InChiKey: KTMKRRPZPWUYKK-UHFFFAOYSA-N  

Network

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Synonyms

  • methaneboronic acid
  • 13061-96-6
  • 165336_ALDRICH
  • Dihydroxymethylborane
  • InChI=1/CH5BO2/c1-2(3)4/h3-4H,1H

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
Loa Loa (eye worm) hypothetical protein 0.0272 0.4034 1
Loa Loa (eye worm) hypothetical protein 0.011 0.1118 0.2771
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0055 0.0142 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0134 0.1553 0.3851
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0055 0.0142 0.0169
Echinococcus multilocularis 0.0055 0.0142 0.0351
Trypanosoma cruzi UDP-galactopyranose mutase 0.0055 0.0142 0.5
Schistosoma mansoni amine oxidase 0.0055 0.0142 0.0169
Plasmodium falciparum protoporphyrinogen oxidase 0.0055 0.0142 1
Brugia malayi SWIRM domain containing protein 0.0116 0.1222 0.3028
Leishmania major UDP-galactopyranose mutase 0.0055 0.0142 1
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0272 0.4034 0.4802
Loa Loa (eye worm) hypothetical protein 0.0061 0.0245 0.0608
Loa Loa (eye worm) hypothetical protein 0.0124 0.1376 0.3412
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0055 0.0142 1
Mycobacterium ulcerans monoamine oxidase 0.0055 0.0142 0.0142
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0272 0.4034 1
Brugia malayi DOMON domain containing protein 0.0052 0.0082 0.0203
Mycobacterium ulcerans oxidoreductase 0.0055 0.0142 0.0142
Echinococcus multilocularis protoporphyrinogen oxidase 0.0055 0.0142 0.0351
Onchocerca volvulus 0.0052 0.0082 0.0669
Trichomonas vaginalis adenosine deaminase, putative 0.0048 0 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0055 0.0142 1
Mycobacterium ulcerans dehydrogenase 0.0055 0.0142 0.0142
Loa Loa (eye worm) hypothetical protein 0.011 0.1118 0.2771
Schistosoma mansoni dopamine-beta-monooxygenase 0.0515 0.8401 1
Brugia malayi DOMON domain containing protein 0.0052 0.0082 0.0203
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0272 0.4034 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0549 0.9004 1
Toxoplasma gondii histone lysine-specific demethylase 0.0055 0.0142 1
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0272 0.4034 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0138 0.1626 0.4032
Loa Loa (eye worm) hypothetical protein 0.0272 0.4034 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0055 0.0142 0.0157
Loa Loa (eye worm) hypothetical protein 0.0055 0.0142 0.0351
Echinococcus multilocularis sterol O acyltransferase 1 0.0138 0.1618 0.4011
Trichomonas vaginalis adenosine deaminase, putative 0.0048 0 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0055 0.0142 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.011 0.1118 0.2771
Loa Loa (eye worm) hypothetical protein 0.0138 0.1618 0.4011
Schistosoma mansoni sterol O-acyltransferase 1 0.0138 0.1618 0.1926
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0055 0.0142 0.0142
Loa Loa (eye worm) DOMON domain-containing protein 0.0052 0.0082 0.0203
Mycobacterium tuberculosis Conserved hypothetical protein 0.0055 0.0142 0.0157
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0055 0.0142 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0055 0.0142 0.0351
Loa Loa (eye worm) DOMON domain-containing protein 0.0052 0.0082 0.0203
Loa Loa (eye worm) hypothetical protein 0.0116 0.1222 0.3028
Brugia malayi hypothetical protein 0.0055 0.0142 0.0351
Schistosoma mansoni Lysine-specific histone demethylase 1 0.011 0.1118 0.1331
Trypanosoma cruzi UDP-galactopyranose mutase 0.0055 0.0142 0.5
Schistosoma mansoni peptidylglycine monooxygenase 0.0272 0.4034 0.4802
Entamoeba histolytica adenosine deaminase, putative 0.0048 0 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0055 0.0142 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0604 1 1
Onchocerca volvulus 0.0052 0.0082 0.0669
Echinococcus granulosus lysine specific histone demethylase 1A 0.011 0.1118 0.2771
Brugia malayi amine oxidase, flavin-containing family protein 0.0061 0.0245 0.0608
Onchocerca volvulus 0.0116 0.1222 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0055 0.0142 1
Schistosoma mansoni amine oxidase 0.0055 0.0142 0.0169
Entamoeba histolytica adenosine deaminase, putative 0.0048 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0055 0.0142 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0272 0.4034 1
Treponema pallidum adenosine deaminase 0.0048 0 0.5
Echinococcus granulosus sterol O acyltransferase 1 0.0138 0.1618 0.4011
Plasmodium vivax hypothetical protein, conserved 0.0055 0.0142 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0142 0.0351
Brugia malayi DOMON domain containing protein 0.0052 0.0082 0.0203
Loa Loa (eye worm) DOMON domain-containing protein 0.0052 0.0082 0.0203

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 500 uM Inhibition of ORAl1/2/3 in HEK293 cells assessed as inhibition of Cd2+ influx after 10 mins by FLIPR assay in presence of thapsigargin ChEMBL. 23602525
IC50 (binding) > 500 uM Inhibition of ORAl1/2/3 in HEK293 cells assessed as inhibition of Ca2+ influx after 10 mins by FLIPR assay in presence of thapsigargin ChEMBL. 23602525
Inhibition (binding) Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx up to 500 uM after 5 mins by FLIPR assay ChEMBL. 23602525
Inhibition (binding) Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx up to 500 uM after 5 mins by FLIPR assay ChEMBL. 23602525
Ki (binding) = 1000 uM Inhibition of AmpC beta lactamase (unknown origin) ChEMBL. 17997318

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

2 literature references were collected for this gene.

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