Detailed information for compound 1393837

Basic information

Technical information
  • TDR Targets ID: 1393837
  • Name: 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1- (4-dimethylaminophenyl)guanidine
  • MW: 392.302 | Formula: C15H14F6N6
  • H donors: 2 H acceptors: 2 LogP: 3.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N=C(Nc1nc(cc(n1)C(F)(F)F)C(F)(F)F)Nc1ccc(cc1)N(C)C
  • InChi: 1S/C15H14F6N6/c1-27(2)9-5-3-8(4-6-9)23-12(22)26-13-24-10(14(16,17)18)7-11(25-13)15(19,20)21/h3-7H,1-2H3,(H3,22,23,24,25,26)
  • InChiKey: SESPBYCMOIQGIV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4,6-bis(trifluoromethyl)-2-pyrimidinyl]-1-(4-dimethylaminophenyl)guanidine
  • IDI1_022297
  • MLS000724433
  • N-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-N'-[4-(dimethylamino)phenyl]guanidine
  • SMR000306027
  • ChemDiv3_004387

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
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
Loa Loa (eye worm) TK/EGFR protein kinase 0.0331 0.0656 0.0614
Schistosoma mansoni serine/threonine protein kinase 0.3781 1 1
Schistosoma mansoni dihydroceramide desaturase 0.0188 0.0267 0.0267
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0106 0.0045 0.0045
Brugia malayi Matrixin family protein 0.0256 0.0453 0.0453
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.3781 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0178 0.0241 0.0241
Loa Loa (eye worm) hypothetical protein 0.0286 0.0532 0.0489
Schistosoma mansoni tyrosine kinase 0.0106 0.0045 0.0045
Echinococcus multilocularis disintegrin and metalloproteinase 0.0188 0.0267 0.0267
Schistosoma mansoni tyrosine kinase 0.0176 0.0236 0.0236
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0125 0.0097 0.0097
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0129 0.0108 0.0108
Brugia malayi hypothetical protein 0.0286 0.0532 0.0532
Onchocerca volvulus 0.015 0.0166 0.246
Mycobacterium leprae PROBABLE HYDROLASE 0.0129 0.0108 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0331 0.0656 0.0656
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.2016 0.2016
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0125 0.0097 0.0097
Loa Loa (eye worm) hypothetical protein 0.0125 0.0097 0.0052
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0385 0.0802 0.0802
Mycobacterium ulcerans hydrolase 0.0129 0.0108 0.5
Brugia malayi Matrixin family protein 0.0106 0.0046 0.0046
Echinococcus multilocularis 0.0103 0.0036 0.0036
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0532 0.0532
Brugia malayi Protein kinase domain containing protein 0.0106 0.0045 0.0045
Echinococcus granulosus epidermal growth factor receptor 0.0331 0.0656 0.0656
Echinococcus multilocularis insulin receptor 0.0106 0.0045 0.0045
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0532 0.0532
Echinococcus granulosus insulin receptor 0.0106 0.0045 0.0045
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0385 0.0802 0.0802
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.3781 1 1
Onchocerca volvulus Matrilysin homolog 0.0235 0.0395 0.7168
Schistosoma mansoni tyrosine kinase 0.0178 0.0241 0.0241
Brugia malayi Disintegrin family protein 0.0188 0.0267 0.0267
Schistosoma mansoni hypothetical protein 0.015 0.0166 0.0166
Onchocerca volvulus 0.0286 0.0533 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0439 0.0396
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0533 0.5
Schistosoma mansoni tyrosine kinase 0.0331 0.0656 0.0656
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0138 0.0131 0.0131
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0129 0.0108 0.5
Loa Loa (eye worm) disintegrin family protein 0.0137 0.0129 0.0083
Echinococcus granulosus MAP kinase activated protein kinase 2 0.3781 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.0331 0.0656 0.0656
Brugia malayi Hemopexin family protein 0.015 0.0166 0.0166
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0178 0.0241 0.0241
Echinococcus granulosus disintegrin and metalloproteinase 0.0188 0.0267 0.0267
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.2016 0.2016
Echinococcus granulosus epidermal growth factor receptor 0.0178 0.0241 0.0241
Echinococcus granulosus microtubule associated protein 2 0.0833 0.2016 0.2016
Brugia malayi Matrixin family protein 0.0106 0.0046 0.0046
Brugia malayi Matrixin family protein 0.0106 0.0046 0.0046
Brugia malayi Matrixin family protein 0.0106 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.0129 0.0108 0.0063
Loa Loa (eye worm) matrixin family protein 0.0235 0.0395 0.0351
Loa Loa (eye worm) matrixin family protein 0.0256 0.0453 0.0409
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0106 0.0045 0.0045
Schistosoma mansoni tyrosine kinase 0.0178 0.0241 0.0241
Onchocerca volvulus Matrix metalloproteinase homolog 0.0235 0.0395 0.7168
Schistosoma mansoni tyrosine kinase 0.0176 0.0236 0.0236
Brugia malayi Pre-SET motif family protein 0.0251 0.0439 0.0439
Schistosoma mansoni tyrosine kinase 0.0106 0.0045 0.0045
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0106 0.0046 0.0046
Schistosoma mansoni tyrosine kinase 0.0176 0.0236 0.0236

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0447 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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 (binding) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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