Detailed information for compound 1199594

Basic information

Technical information
  • TDR Targets ID: 1199594
  • Name: 2-(4-amino-6-dimethylamino-1,3,5-triazin-2-yl )-3-(6-bicyclo[2.2.1]hept-2-enyl)prop-2-eneni trile
  • MW: 282.344 | Formula: C15H18N6
  • H donors: 1 H acceptors: 4 LogP: 1.92 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C\C1CC2CC1C=C2)/c1nc(N)nc(n1)N(C)C
  • InChi: 1S/C15H18N6/c1-21(2)15-19-13(18-14(17)20-15)12(8-16)7-11-6-9-3-4-10(11)5-9/h3-4,7,9-11H,5-6H2,1-2H3,(H2,17,18,19,20)/b12-7+
  • InChiKey: WYFBVYZBLOGOFH-KPKJPENVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-2-(4-amino-6-dimethylamino-1,3,5-triazin-2-yl)-3-(6-bicyclo[2.2.1]hept-2-enyl)prop-2-enenitrile
  • 2-(4-amino-6-dimethylamino-s-triazin-2-yl)-3-(6-bicyclo[2.2.1]hept-2-enyl)acrylonitrile
  • (E)-2-(4-amino-6-dimethylamino-s-triazin-2-yl)-3-(6-bicyclo[2.2.1]hept-2-enyl)acrylonitrile
  • MLS000086000
  • SMR000021329
  • A3137/0132652
  • (2E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-bicyclo[2.2.1]hept-5-en-2-ylacrylonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens acid phosphatase 1, soluble Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Candida albicans C terminus of potential Low molecular weight phosphoTyrosine Phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Onchocerca volvulus Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA Get druggable targets OG5_127571 All targets in OG5_127571
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) phosphotyrosine protein phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans 3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Mycobacterium tuberculosis Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des) acid phosphatase 1, soluble 112 aa 107 aa 24.3 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.013 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.5515 0.5515
Onchocerca volvulus 0.0226 0.5515 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.013 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.5515 0.5515
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.013 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.5515 0.5515
Trypanosoma cruzi hypothetical protein, conserved 0.007 0 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0156 0.3057 0.8369
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.007 0 0.5
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.007 0 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.5515 0.5515
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Treponema pallidum fructose-bisphosphate aldolase 0.0353 1 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 1 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0226 0.5515 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.013 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.5515 0.5515
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0226 0.5515 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.3628 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.5515 0.5515
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.3628 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.3628 0.6495
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.013 0.5
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0226 0.5515 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.013 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 10.6 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 25.2 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 80 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.4654 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
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 17.7407 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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