Detailed information for compound 350842

Basic information

Technical information
  • TDR Targets ID: 350842
  • Name: 2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2 -a]pyrimidin-3-yl]phenyl]benzonitrile
  • MW: 382.314 | Formula: C20H10F4N4
  • H donors: 0 H acceptors: 3 LogP: 5.14 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccccc1c1cc(ccc1F)c1cnc2n1ccc(n2)C(F)(F)F
  • InChi: 1S/C20H10F4N4/c21-16-6-5-12(9-15(16)14-4-2-1-3-13(14)10-25)17-11-26-19-27-18(20(22,23)24)7-8-28(17)19/h1-9,11H
  • InChiKey: NVETZYIXXYETLA-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[2-fluoro-5-[7-(trifluoromethyl)-3-imidazo[1,2-a]pyrimidinyl]phenyl]benzonitrile
  • 2-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzenecarbonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, beta 3 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 2 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, gamma 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor Get druggable targets OG5_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131775 All targets in OG5_131775
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, gamma 2 467 aa 449 aa 27.6 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, alpha 2 451 aa 393 aa 25.9 %
Brugia malayi excitatory GABA receptor EXP-1A gamma-aminobutyric acid (GABA) A receptor, beta 3 473 aa 441 aa 29.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) cyclin domain-containing protein 0.0173 0.3407 0.3407
Loa Loa (eye worm) hypothetical protein 0.022 0.4705 0.4705
Trichomonas vaginalis CMGC family protein kinase 0.0082 0.0961 0.3764
Echinococcus multilocularis cyclin dependent kinase 1 0.0082 0.0961 0.0869
Plasmodium vivax protein kinase Crk2 0.0082 0.0961 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.0548 0.078
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0082 0.0961 0.0961
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0114 0.1824 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0114 0.1824 0.2003
Brugia malayi hypothetical protein 0.0116 0.1872 0.2114
Echinococcus multilocularis cyclin dependent kinase 0.0082 0.0961 0.0869
Trichomonas vaginalis cyclins, putative 0.0114 0.1824 1
Trichomonas vaginalis cyclins, putative 0.0114 0.1824 1
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0242 0.53 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0114 0.1824 0.2003
Plasmodium falciparum protein kinase 5 0.0082 0.0961 1
Echinococcus granulosus cyclin dependent kinase 0.0082 0.0961 0.0869
Giardia lamblia G2/mitotic-specific cyclin B 0.0114 0.1824 1
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0242 0.53 1
Entamoeba histolytica cyclin, putative 0.0114 0.1824 1
Schistosoma mansoni cyclin B3 0.0173 0.3407 0.6016
Trichomonas vaginalis cyclins, putative 0.0067 0.0548 0.078
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0082 0.0961 0.0961
Trypanosoma cruzi cyclin, putative 0.0114 0.1824 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.1872 0.1872
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0082 0.0961 1
Trichomonas vaginalis cyclin B3, putative 0.0067 0.0548 0.078
Trichomonas vaginalis cyclin B, putative 0.0114 0.1824 1
Trichomonas vaginalis cyclin A, putative 0.0114 0.1824 1
Trichomonas vaginalis cyclins, putative 0.0114 0.1824 1
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0242 0.53 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0173 0.3407 0.5675
Trichomonas vaginalis cyclin D, putative 0.0067 0.0548 0.078
Trypanosoma cruzi cyclin, putative 0.0114 0.1824 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.1824 0.1824
Loa Loa (eye worm) hypothetical protein 0.0116 0.1872 0.1872
Giardia lamblia Kinase, CMGC CDK 0.0082 0.0961 0.3236
Trichomonas vaginalis cyclin B, putative 0.0114 0.1824 1
Trichomonas vaginalis CMGC family protein kinase 0.0082 0.0961 0.3764
Entamoeba histolytica cell division protein kinase 2, putative 0.0082 0.0961 0.3236
Entamoeba histolytica cell division protein kinase 2, putative 0.0082 0.0961 0.3236
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0173 0.3407 0.6016
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0082 0.0961 0.0869
Loa Loa (eye worm) hypothetical protein 0.0081 0.0918 0.0918
Loa Loa (eye worm) hypothetical protein 0.0114 0.1824 0.1824
Trichomonas vaginalis CMGC family protein kinase 0.0082 0.0961 0.3764
Echinococcus granulosus cyclin dependent kinase 5 0.0082 0.0961 0.0869
Schistosoma mansoni serine/threonine protein kinase 0.0082 0.0961 0.0869
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0241 0.527 1
Schistosoma mansoni cyclin B 0.0114 0.1824 0.2685
Loa Loa (eye worm) hypothetical protein 0.0241 0.527 0.527
Trichomonas vaginalis cyclin B, putative 0.0067 0.0548 0.078
Trichomonas vaginalis cyclin B, putative 0.0114 0.1824 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0173 0.3407 0.6016
Loa Loa (eye worm) hypothetical protein 0.0242 0.53 0.53
Trypanosoma cruzi cyclin 6, putative 0.0114 0.1824 1
Trypanosoma brucei mitotic cyclin 6 0.0114 0.1824 1
Trichomonas vaginalis cyclin D, putative 0.0067 0.0548 0.078
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0082 0.0961 0.0961
Echinococcus multilocularis cyclin dependent kinase 1 0.0082 0.0961 0.0869
Giardia lamblia Kinase, CMGC CDK 0.0082 0.0961 0.3236
Leishmania major cyclin 0.0114 0.1824 1
Echinococcus granulosus cyclin dependent kinase 1 0.0082 0.0961 0.0869
Trypanosoma cruzi CYC2-like cyclin, putative 0.0114 0.1824 1
Trichomonas vaginalis cyclins, putative 0.0114 0.1824 1
Schistosoma mansoni serine/threonine protein kinase 0.0082 0.0961 0.0869
Echinococcus granulosus cyclin B 0.0114 0.1824 0.2685
Onchocerca volvulus 0.0114 0.1824 0.5
Echinococcus multilocularis cyclin dependent kinase 5 0.0082 0.0961 0.0869
Echinococcus multilocularis cyclin B 0.0114 0.1824 0.2685
Trichomonas vaginalis cyclin B, putative 0.0114 0.1824 1

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) = 12.4 % Efficacy against human recombinant GABAA alpha1 in combination with beta3gamma2 expressed in L(tk-) cells by whole cell patch clamp method ChEMBL. 16392789
Efficacy (functional) = 12.4 % Efficacy against human recombinant GABAA alpha1 in combination with beta3gamma2 expressed in L(tk-) cells by whole cell patch clamp method ChEMBL. 16392789
Efficacy (functional) = 14 % Efficacy against human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells by whole cell patch clamp method ChEMBL. 16392789
Efficacy (functional) = 14 % Efficacy against human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells by whole cell patch clamp method ChEMBL. 16392789
Efficacy (functional) = 43 % Efficacy against human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells by whole cell patch clamp method ChEMBL. 16392789
Efficacy (functional) = 43 % Efficacy against human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells by whole cell patch clamp method ChEMBL. 16392789
Ki (binding) = 0.2 nM Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells ChEMBL. 16392789
Ki (binding) = 0.2 nM Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells ChEMBL. 16392789
Ki (binding) = 0.34 nM Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells ChEMBL. 16392789
Ki (binding) = 0.34 nM Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells ChEMBL. 16392789
Ki (binding) = 0.5 nM Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combination with beta3gamma2 expressed in L(tk-) cells ChEMBL. 16392789
Ki (binding) = 0.5 nM Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combination with beta3gamma2 expressed in L(tk-) cells ChEMBL. 16392789
Ki (binding) = 0.52 nM Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells ChEMBL. 16392789
Ki (binding) = 0.52 nM Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells ChEMBL. 16392789

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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