Detailed information for compound 1018165

Basic information

Technical information
  • TDR Targets ID: 1018165
  • Name: 5-(3-fluorophenyl)-3-(2H-tetrazol-5-yl)-1,4,5 ,6-tetrahydrocyclopenta[d]pyrazole
  • MW: 270.265 | Formula: C13H11FN6
  • H donors: 2 H acceptors: 4 LogP: 1.72 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)C1Cc2c(C1)[nH]nc2c1nnn[nH]1
  • InChi: 1S/C13H11FN6/c14-9-3-1-2-7(4-9)8-5-10-11(6-8)15-16-12(10)13-17-19-20-18-13/h1-4,8H,5-6H2,(H,15,16)(H,17,18,19,20)
  • InChiKey: KHKNCBRCIAXEGH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(3-fluorophenyl)-3-(2H-1,2,3,4-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus hydroxycarboxylic acid receptor 2 Starlite/ChEMBL References
Homo sapiens hydroxycarboxylic acid receptor 2 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
Echinococcus multilocularis G-protein coupled receptor, putative hydroxycarboxylic acid receptor 2 363 aa 294 aa 20.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.1263 0.1904
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.1263 0.1904
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0046 0.6636 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1263 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1263 0.1904
Trypanosoma brucei unspecified product 0.002 0.1263 0.1904
Leishmania major DNA polymerase eta, putative 0.0046 0.6636 0.615
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.1263 0.5
Leishmania major DNA polymerase eta, putative 0.0032 0.3829 0.2937
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 1 1
Giardia lamblia DINP protein human, muc B family 0.002 0.1263 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1263 0.1904
Echinococcus granulosus dna polymerase eta 0.0046 0.6636 0.615
Trypanosoma brucei DNA polymerase eta, putative 0.0046 0.6636 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0046 0.6636 1
Echinococcus multilocularis dna polymerase eta 0.0046 0.6636 0.615
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1263 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1263 0.1904
Toxoplasma gondii aldehyde dehydrogenase 0.0062 1 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.6636 1
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.1263 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.1263 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1263 0.1904
Schistosoma mansoni aldehyde dehydrogenase 0.0062 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1263 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0032 0.3829 0.4775
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1263 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1263 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1263 0.1904
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 1 1
Schistosoma mansoni DNA polymerase eta 0.0046 0.6636 0.615
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.1263 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 1 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 47 ml/min.kg Plasma clearance in C57BL/6 mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 19307116
F (ADMET) = 57 % Bioavailability in C57BL/6 mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 19307116
IC50 (binding) = 0.08 uM Displacement of [3H]nicotinic acid from mouse GPR109a receptor ChEMBL. 19307116
IC50 (binding) = 0.14 uM Displacement of [3H]nicotinic acid from human GPR109a receptor ChEMBL. 19307116
T1/2 (ADMET) = 1.8 hr Plasma half life in C57BL/6 mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 19307116
Vdss (ADMET) = 1.79 L/Kg Volume of distribution at steady state in C57BL/6 mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 19307116

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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