Detailed information for compound 351291

Basic information

Technical information
  • TDR Targets ID: 351291
  • Name: 1-cyclohexylbenzotriazole-5-carboxylic acid
  • MW: 245.277 | Formula: C13H15N3O2
  • H donors: 1 H acceptors: 4 LogP: 2.35 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccc2c(c1)nnn2C1CCCCC1
  • InChi: 1S/C13H15N3O2/c17-13(18)9-6-7-12-11(8-9)14-15-16(12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,17,18)
  • InChiKey: GLIAIPXYMCWRTG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-cyclohexyl-5-benzotriazolecarboxylic acid
  • MLS000068125
  • EU-0017027
  • SMR000013711
  • BAS 06332195
  • SBB011869
  • 1-Cyclohexyl-1H-benzotriazole-5-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxycarboxylic acid receptor 3 Starlite/ChEMBL References
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1952 0.1664 0.0959
Echinococcus granulosus dihydrofolate reductase 1.1603 1 1
Loa Loa (eye worm) hypothetical protein 0.084 0.0704 0.0694
Echinococcus granulosus tar DNA binding protein 0.0076 0.0045 0.0035
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0045 0.0033
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0045 0.0033
Brugia malayi thymidylate synthase 0.1952 0.1664 0.1664
Brugia malayi RNA binding protein 0.0076 0.0045 0.0045
Onchocerca volvulus 0.1952 0.1664 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.688 0.5921 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2412 0.2062 0.2062
Echinococcus granulosus carbonic anhydrase 0.084 0.0704 0.0695
Echinococcus granulosus carbonic anhydrase 0.084 0.0704 0.0695
Echinococcus multilocularis carbonic anhydrase 0.084 0.0704 0.0695
Echinococcus granulosus carbonic anhydrase II 0.2412 0.2062 0.2054
Mycobacterium ulcerans dihydrofolate reductase DfrA 1.1603 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.084 0.0704 0.0704
Loa Loa (eye worm) hypothetical protein 0.007 0.0039 0.0028
Echinococcus multilocularis thymidylate synthase 0.1952 0.1664 0.1657
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 1.1603 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.084 0.0704 0.0704
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0045 0.0035
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1952 0.1664 0.1637
Echinococcus granulosus thymidylate synthase 0.1952 0.1664 0.1657
Chlamydia trachomatis dihydrofolate reductase 1.1603 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.688 0.5921 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.084 0.0704 0.0704
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.084 0.0704 0.0704
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.003 0.002
Echinococcus multilocularis carbonic anhydrase 0.084 0.0704 0.0695
Loa Loa (eye worm) thymidylate synthase 0.1952 0.1664 0.1655
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.688 0.5921 1
Trichomonas vaginalis conserved hypothetical protein 0.0929 0.0781 0.5
Loa Loa (eye worm) hypothetical protein 0.084 0.0704 0.0694
Brugia malayi TAR-binding protein 0.0076 0.0045 0.0045
Schistosoma mansoni carbonic anhydrase-related 0.084 0.0704 0.0674
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0045 0.0012
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.084 0.0704 0.0694
Echinococcus multilocularis carbonic anhydrase II 0.2412 0.2062 0.2054
Loa Loa (eye worm) dihydrofolate reductase 1.1603 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0045 0.0012
Schistosoma mansoni carbonic anhydrase 0.084 0.0704 0.0674
Echinococcus multilocularis dihydrofolate reductase 1.1603 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0045 0.0045
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0045 0.0012
Schistosoma mansoni hypothetical protein 0.084 0.0704 0.0674
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.003 0.002
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.688 0.5921 1
Brugia malayi Bromodomain containing protein 0.0038 0.0011 0.0011
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2412 0.2062 0.2036
Brugia malayi hypothetical protein 0.0929 0.0781 0.0781
Loa Loa (eye worm) carbonic anhydrase 3 0.2412 0.2062 0.2053
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0045 0.0012
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2412 0.2062 0.2492
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0045 0.0012
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.688 0.5921 0.5
Schistosoma mansoni dihydrofolate reductase 1.1603 1 1
Loa Loa (eye worm) hypothetical protein 0.084 0.0704 0.0694
Loa Loa (eye worm) hypothetical protein 0.0042 0.0015 0.0004
Brugia malayi Bromodomain containing protein 0.0074 0.0043 0.0043
Echinococcus granulosus carbonic anhydrase 0.084 0.0704 0.0695
Loa Loa (eye worm) RNA binding protein 0.0076 0.0045 0.0033
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2412 0.2062 0.2053
Brugia malayi Dihydrofolate reductase 1.1603 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2412 0.2062 0.2036
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2412 0.2062 0.2492
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.688 0.5921 1
Echinococcus multilocularis carbonic anhydrase 0.084 0.0704 0.0695
Loa Loa (eye worm) hypothetical protein 0.004 0.0014 0.0002
Schistosoma mansoni carbonic anhydrase-related 0.084 0.0704 0.0674
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2412 0.2062 0.2062
Schistosoma mansoni carbonic anhydrase-related 0.084 0.0704 0.0674
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.084 0.0704 0.0704
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 1.1603 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Activity against GPR109a upto 100 uM ChEMBL. 16480258
Activity (functional) 0 Activity against GPR109a upto 100 uM ChEMBL. 16480258
EC50 (functional) = -5.23 Agonistic activity at GPR109b by cAMP whole cell assay ChEMBL. 16480258
Log EC50 (functional) = 5.23 Agonistic activity at GPR109b by cAMP whole cell assay ChEMBL. 16480258
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 79.4328 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

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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