Detailed information for compound 1728051

Basic information

Technical information
  • TDR Targets ID: 1728051
  • Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyraz ol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl ]ethanone
  • MW: 416.825 | Formula: C18H20ClF3N4O2
  • H donors: 0 H acceptors: 2 LogP: 3.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)Cn1nc(c(c1C)Cl)C(F)(F)F
  • InChi: 1S/C18H20ClF3N4O2/c1-12-16(19)17(18(20,21)22)23-26(12)11-15(27)25-9-7-24(8-10-25)13-3-5-14(28-2)6-4-13/h3-6H,7-11H2,1-2H3
  • InChiKey: CYBYHKCWHVLMLF-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[4-chloro-5-methyl-3-(trifluoromethyl)-1-pyrazolyl]-1-[4-(4-methoxyphenyl)-1-piperazinyl]ethanone

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0037 0.4283 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0037 0.4283 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0037 0.4283 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0508 0.0508
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0508 0.0748
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0037 0.4283 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.0054 0.6791 1
Trichomonas vaginalis immunophilin, putative 0.0054 0.6791 1
Loa Loa (eye worm) FKBP5 protein 0.0054 0.6791 0.6791
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.4941 0.7275
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0054 0.6791 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0037 0.4283 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0046 0.5706 0.8402
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0054 0.6791 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0508 0.0748
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0054 0.6791 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.4433 0.4433
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0037 0.4283 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0037 0.4283 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0037 0.4283 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0037 0.4283 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0037 0.4283 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0037 0.4283 0.6306
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0054 0.6791 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0054 0.6791 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0054 0.6791 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0508 0.0508
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.4433 0.6527
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0054 0.6791 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0054 0.6791 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0054 0.6791 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0037 0.4283 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0054 0.6791 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0508 0.0748
Schistosoma mansoni hypothetical protein 0.0037 0.4283 0.6306
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0054 0.6791 0.6791
Loa Loa (eye worm) CYP4Cod1 0.0037 0.4283 0.4283
Echinococcus multilocularis 0.0037 0.4283 0.6306
Brugia malayi cytochrome P450 0.0037 0.4283 0.4283
Echinococcus multilocularis fk506 binding protein 0.0054 0.6791 1
Brugia malayi Cytochrome P450 family protein 0.0037 0.4283 0.4283
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0054 0.6791 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0054 0.6791 1
Mycobacterium leprae Conserved hypothetical protein 0.0037 0.4283 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0054 0.6791 0.6791
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0054 0.6791 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0054 0.6791 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0054 0.6791 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.3703 0.3703
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0046 0.5706 0.8402
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0037 0.4283 0.5
Brugia malayi Cytochrome P450 family protein 0.0037 0.4283 0.4283
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0054 0.6791 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0037 0.4283 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0508 0.0748
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0054 0.6791 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.4433 0.4433
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.4069 0.5992
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0054 0.6791 0.6791
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0054 0.6791 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0508 0.0748
Schistosoma mansoni immunophilin 0.0054 0.6791 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0037 0.4283 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0037 0.4283 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.4941 0.7275
Loa Loa (eye worm) cytochrome P450 0.0037 0.4283 0.4283
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.4433 0.6527
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.4069 0.5992
Loa Loa (eye worm) hypothetical protein 0.0046 0.5706 0.5706
Schistosoma mansoni immunophilin 0.0054 0.6791 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0054 0.6791 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.4283 0.4283
Schistosoma mansoni immunophilin 0.0046 0.5706 0.8402
Mycobacterium leprae putative cytochrome p450 0.0037 0.4283 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0508 0.0748
Brugia malayi Cytochrome P450 family protein 0.0037 0.4283 0.4283
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0037 0.4283 0.5
Schistosoma mansoni cytochrome P450 0.0037 0.4283 0.6306
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0037 0.4283 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0054 0.6791 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0037 0.4283 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0037 0.4283 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0037 0.4283 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0037 0.4283 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0054 0.6791 1
Leishmania major fk506-binding protein 1-like protein 0.0054 0.6791 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.4283 0.4283

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 32000 nM Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells ChEMBL. 23374868

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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