Detailed information for compound 783597

Basic information

Technical information
  • TDR Targets ID: 783597
  • Name: 2,5-dimethyl-N-[3-(trifluoromethyl)phenyl]-[1 ,2,4]triazolo[5,1-b]pyrimidin-7-amine
  • MW: 307.274 | Formula: C14H12F3N5
  • H donors: 1 H acceptors: 3 LogP: 3.66 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(Nc2cccc(c2)C(F)(F)F)n2c(n1)nc(n2)C
  • InChi: 1S/C14H12F3N5/c1-8-6-12(22-13(18-8)19-9(2)21-22)20-11-5-3-4-10(7-11)14(15,16)17/h3-7,20H,1-2H3
  • InChiKey: YJTBZAIQVCAIKI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2,5-dimethyl-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl)-[3-(trifluoromethyl)phenyl]amine
  • 2,5-dimethyl-N-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
  • MLS000091271
  • SMR000025833

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0574 0.0612
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0464 1
Entamoeba histolytica hypothetical protein 0.0005 0 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.088 0.0939
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.9378 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0464 1
Loa Loa (eye worm) hypothetical protein 0.003 0.3741 0.43
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0574 0.0612
Trichomonas vaginalis helicase, putative 0.0008 0.0464 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0574 0.0612
Schistosoma mansoni hypothetical protein 0.0014 0.1305 0.1305
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3741 1
Entamoeba histolytica oxidoreductase, short chain dehydrogenase/reductase family 0.0005 0 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0045 0.0045
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.9378 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.1305 0.1391
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0464 1
Mycobacterium leprae ROBABLE SHORT-CHAIN TYPE DEHYDROGENASE/REDUCTASE 0.0005 0 0.5
Entamoeba histolytica estradiol 17-beta-dehydrogenase, putative 0.0005 0 0.5
Wolbachia endosymbiont of Brugia malayi Short-chain alcohol dehydrogenase family enzyme 0.0005 0 0.5
Giardia lamblia Hypothetical protein 0.0005 0 0.5
Entamoeba histolytica estradiol 17-beta-dehydrogenase, putative 0.0005 0 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0464 1
Mycobacterium leprae Probable short-chain type dehydrogenase/reductase 0.0005 0 0.5
Mycobacterium leprae Probable oxidoreductase 0.0005 0 0.5
Leishmania major hypothetical protein, conserved 0.003 0.3741 0.3989
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0464 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0464 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.9378 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.8701 1
Loa Loa (eye worm) histone methyltransferase 0.0011 0.088 0.1012
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.3741 0.4223
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0574 0.0612
Echinococcus granulosus cpg binding protein 0.0037 0.4644 0.4952
Onchocerca volvulus 0.0035 0.4357 1
Entamoeba histolytica hypothetical protein, conserved 0.0005 0 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0574 0.0574
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0464 1
Entamoeba histolytica estradiol 17-beta-dehydrogenase, putative 0.0005 0 0.5
Mycobacterium leprae PROBABLE SHORT CHAIN ALCOHOL DEHYDROGENASE/REDUCTASE 0.0005 0 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.9378 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.886 1
Entamoeba histolytica short chain dehydrogenase family protein 0.0005 0 0.5
Giardia lamblia Oxidoreductase, short chain dehydrogenase/reductase family 0.0005 0 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0464 1
Schistosoma mansoni cpg binding protein 0.0037 0.4644 0.4644
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0861 0.0918
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4357 0.5007
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.9378 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.088 0.0939
Entamoeba histolytica hypothetical protein, conserved 0.0005 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3741 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3741 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0464 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0464 1
Entamoeba histolytica short chain dehydrogenase family protein 0.0005 0 0.5
Mycobacterium leprae Possible short-chain dehydrogenase EphD 0.0005 0 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0464 1
Brugia malayi hypothetical protein 0.002 0.2175 0.232
Mycobacterium leprae Probable short-chain type dehydrogenase/reductase 0.0005 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0464 1
Schistosoma mansoni cpg binding protein 0.0035 0.4357 0.4357
Brugia malayi CXXC zinc finger family protein 0.0035 0.4357 0.4646
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.1305 0.1391
Entamoeba histolytica 3-ketodihydrosphingosine reductase protein, putative 0.0005 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3741 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0464 1
Brugia malayi hypothetical protein 0.003 0.3741 0.3989
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.9378 1
Giardia lamblia Reductase, putative 0.0005 0 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.3741 1
Echinococcus multilocularis cpg binding protein 0.0037 0.4644 0.4952
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.3741 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0464 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.9378 0.9378
Schistosoma mansoni cpg binding protein 0.0037 0.4644 0.4644
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.9378 1
Giardia lamblia Short-chain dehydrogenase, putative 0.0005 0 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0464 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0464 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0464 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0026 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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