Detailed information for compound 1433397

Basic information

Technical information
  • TDR Targets ID: 1433397
  • Name: 2-(benzotriazol-1-ylmethyl)-4-bromophenol
  • MW: 304.142 | Formula: C13H10BrN3O
  • H donors: 1 H acceptors: 3 LogP: 3.05 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(c(c1)Cn1nnc2c1cccc2)O
  • InChi: 1S/C13H10BrN3O/c14-10-5-6-13(18)9(7-10)8-17-12-4-2-1-3-11(12)15-16-17/h1-7,18H,8H2
  • InChiKey: PITAMJJXABZOQK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(benzotriazol-1-ylmethyl)-4-bromo-phenol
  • 2-(1-benzotriazolylmethyl)-4-bromophenol
  • SMR000504449
  • 2-Benzotriazol-1-ylmethyl-4-bromo-phenol
  • ASN 13800837
  • ZINC04983290
  • MLS001208813

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0238 0.0238
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0238 0.0256
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0068 0.0695 0.0748
Mycobacterium tuberculosis Conserved protein 0.0043 0.0238 0.0256
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0068 0.0695 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0523 0.9289 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0238 0.0238
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0068 0.0695 0.0695
Mycobacterium ulcerans lysophospholipase 0.0523 0.9289 1
Plasmodium falciparum lysophospholipase, putative 0.0523 0.9289 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0238 1
Giardia lamblia Cgi67 serine protease precursor-like protein 0.0031 0 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0523 0.9289 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0238 0.0256
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0238 0.0256
Mycobacterium ulcerans beta-lactamase 0.0043 0.0238 0.0256
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0238 0.0238
Loa Loa (eye worm) hypothetical protein 0.0043 0.0238 0.0238
Loa Loa (eye worm) hypothetical protein 0.0043 0.0238 0.0238
Trypanosoma cruzi monoglyceride lipase, putative 0.0523 0.9289 1
Brugia malayi Amidase family protein 0.0068 0.0695 0.0695
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0523 0.9289 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0238 0.0238
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0238 0.0256
Trypanosoma cruzi amidase, putative 0.0068 0.0695 0.0748
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0238 0.0256
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0194 0.0194
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0238 0.0256
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0238 0.0238
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0523 0.9289 1
Plasmodium falciparum lysophospholipase, putative 0.0523 0.9289 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0238 0.0256
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0238 0.0256
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0523 0.9289 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0523 0.9289 1
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0238 0.0256
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0238 0.0256
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0238 0.0256
Mycobacterium ulcerans amidase 0.0068 0.0695 0.0748
Plasmodium falciparum lysophospholipase, putative 0.0523 0.9289 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0238 0.0238
Schistosoma mansoni fatty-acid amide hydrolase 0.0068 0.0695 0.0695
Brugia malayi beta-lactamase family protein 0.0043 0.0238 0.0238
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0068 0.0695 0.0748
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0523 0.9289 1
Onchocerca volvulus 0.0043 0.0238 0.5
Loa Loa (eye worm) amidase 0.0068 0.0695 0.0695
Mycobacterium ulcerans amidase 0.0068 0.0695 0.0748
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0561 1 1
Mycobacterium ulcerans amidase 0.0068 0.0695 0.0748
Mycobacterium ulcerans amidase 0.0068 0.0695 0.0748
Leishmania major hypothetical protein, conserved 0.0068 0.0695 0.0748
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0068 0.0695 0.0748
Echinococcus granulosus fatty acid amide hydrolase 1 0.0068 0.0695 0.0695
Plasmodium vivax PST-A protein 0.0523 0.9289 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0238 0.0256
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0238 0.0256
Echinococcus granulosus fatty acid amide hydrolase 1 0.0561 1 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0238 0.0256
Loa Loa (eye worm) hypothetical protein 0.0041 0.0194 0.0194
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0068 0.0695 0.0504
Brugia malayi beta-lactamase 0.0043 0.0238 0.0238
Brugia malayi Amidase family protein 0.0068 0.0695 0.0695
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0238 0.0256
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0561 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0523 0.9289 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0561 1 1
Brugia malayi putative amidase 0.0068 0.0695 0.0695
Trichomonas vaginalis conserved hypothetical protein 0.0523 0.9289 1
Brugia malayi beta-lactamase family protein 0.0043 0.0238 0.0238
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0523 0.9289 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0238 0.0238
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0068 0.0695 0.0695
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0238 0.0256
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0553 0.0553
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0238 0.0238
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0068 0.0695 0.0748
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0523 0.9289 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0238 0.0238
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0068 0.0695 0.0695
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0068 0.0695 0.5
Plasmodium falciparum esterase, putative 0.0523 0.9289 1
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0068 0.0695 0.0695
Mycobacterium ulcerans peptide amidase, GatA 0.0068 0.0695 0.0748
Trypanosoma cruzi amidase, putative 0.0068 0.0695 0.0748
Onchocerca volvulus 0.0043 0.0238 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0.0238 0.0256
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0068 0.0695 0.0748
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0238 0.0256
Mycobacterium ulcerans hypothetical protein 0.0043 0.0238 0.0256
Trichomonas vaginalis esterase, putative 0.0043 0.0238 0.0256
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0553 0.0553
Schistosoma mansoni fatty-acid amide hydrolase 0.0561 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0553 0.0553
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0238 0.0238
Mycobacterium tuberculosis Possible lysophospholipase 0.0523 0.9289 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0238 0.0256
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4656 0.5013
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0068 0.0695 0.0504
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0523 0.9289 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0238 0.0256
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0238 0.0238
Leishmania major hypothetical protein, conserved 0.0043 0.0238 0.0256
Mycobacterium ulcerans hypothetical protein 0.0523 0.9289 1
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0068 0.0695 0.0748
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0068 0.0695 0.0748
Trichomonas vaginalis conserved hypothetical protein 0.0523 0.9289 1
Loa Loa (eye worm) hypothetical protein 0.0561 1 1
Schistosoma mansoni amidase 0.0561 1 1
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0068 0.0695 0.0748
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0068 0.0695 0.0748
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0238 0.0256
Schistosoma mansoni hypothetical protein 0.0041 0.0194 0.0194
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0068 0.0695 1
Onchocerca volvulus 0.0043 0.0238 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0553 0.0553
Mycobacterium ulcerans amidase 0.0068 0.0695 0.0748
Leishmania major monoglyceride lipase, putative 0.0523 0.9289 1
Loa Loa (eye worm) amidase 0.0068 0.0695 0.0695

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 1.8526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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