Detailed information for compound 326612

Basic information

Technical information
  • TDR Targets ID: 326612
  • Name: N-[4-(benzimidazol-1-yl)phenyl]-2-(3-carbamim idoylphenyl)-5-(trifluoromethyl)pyrazole-3-ca rboxamide
  • MW: 489.452 | Formula: C25H18F3N7O
  • H donors: 2 H acceptors: 3 LogP: 4.12 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(nn1c1cccc(c1)C(=N)N)C(F)(F)F)Nc1ccc(cc1)n1cnc2c1cccc2
  • InChi: 1S/C25H18F3N7O/c26-25(27,28)22-13-21(35(33-22)18-5-3-4-15(12-18)23(29)30)24(36)32-16-8-10-17(11-9-16)34-14-31-19-6-1-2-7-20(19)34/h1-14H,(H3,29,30)(H,32,36)
  • InChiKey: NTLLPLUWZPVXAP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-(1-benzimidazolyl)phenyl]-2-(3-carbamimidoylphenyl)-5-(trifluoromethyl)-3-pyrazolecarboxamide
  • 2-(3-amidinophenyl)-N-[4-(benzimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor X Starlite/ChEMBL References
Homo sapiens coagulation factor IX 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Putative GMP reductase 0.0049 0 0.5
Trypanosoma cruzi GMP reductase 0.0113 0.2079 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0113 0.2079 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0357 1 1
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.011 0.1989 0.5
Loa Loa (eye worm) hypothetical protein 0.0357 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0113 0.2079 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0113 0.2079 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0113 0.2079 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0113 0.2079 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.011 0.1989 0.9548
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0061 0.0415 0.1633
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.011 0.1989 0.5
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0113 0.2079 1
Leishmania major guanosine monophosphate reductase 0.0113 0.2079 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0113 0.2079 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0113 0.2079 0.5
Leishmania major inosine-5-monophosphate dehydrogenase 0.0113 0.2079 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0113 0.2079 1
Loa Loa (eye worm) IMP dehydrogenase 1 0.0113 0.2079 0.2079
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0113 0.2079 0.5
Trypanosoma brucei GMP reductase 0.0113 0.2079 0.5
Toxoplasma gondii hypothetical protein 0.0357 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0113 0.2079 0.5
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0113 0.2079 0.5
Loa Loa (eye worm) hypothetical protein 0.0357 1 1
Trypanosoma cruzi GMP reductase 0.0113 0.2079 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.09 nM Binding affinity towards human factor Xa ChEMBL. 15454208
Ki (binding) = 0.09 nM Binding affinity towards human factor Xa ChEMBL. 15454208
Ki (binding) = 11 nM Binding affinity towards human factor IXa ChEMBL. 15454208
Ki (binding) = 11 nM Binding affinity towards human factor IXa ChEMBL. 15454208
Ratio (binding) = 117 Ratio of binding affinity towards human factor IXa to that of human factor Xa ChEMBL. 15454208

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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