Detailed information for compound 1446061

Basic information

Technical information
  • TDR Targets ID: 1446061
  • Name: 3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl ]amino]-3-(4-methylphenyl)propanoic acid
  • MW: 424.539 | Formula: C23H32N6O2
  • H donors: 2 H acceptors: 5 LogP: 4.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC(c1ccc(cc1)C)Nc1nc(nc(n1)N1CCCCC1)N1CCCCC1
  • InChi: 1S/C23H32N6O2/c1-17-8-10-18(11-9-17)19(16-20(30)31)24-21-25-22(28-12-4-2-5-13-28)27-23(26-21)29-14-6-3-7-15-29/h8-11,19H,2-7,12-16H2,1H3,(H,30,31)(H,24,25,26,27)
  • InChiKey: WGLAIGWPGUCUNX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[[4,6-bis(1-piperidyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid
  • 3-[(4,6-dipiperidino-s-triazin-2-yl)amino]-3-(4-methylphenyl)propionic acid
  • 3-[(4,6-dipiperidin-1-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid
  • MLS000090395
  • SMR000025005
  • A2946/0124074

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 1 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.6358 0.6188
Loa Loa (eye worm) hypothetical protein 0.0019 0.0447 0.0447
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0447 0.0187
Brugia malayi intermediate filament protein 0.0033 0.1984 0.1766
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0103 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.1916 0.1916
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 1 1
Echinococcus granulosus tar DNA binding protein 0.0071 0.6358 0.6333
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0447 0.0381
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.5126 0.4993
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0447 0.0447
Echinococcus granulosus lamin 0.0033 0.1984 0.1929
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.5126 0.5126
Schistosoma mansoni hypothetical protein 0.0041 0.296 0.2631
Schistosoma mansoni tar DNA-binding protein 0.0071 0.6358 0.6188
Echinococcus granulosus lamin dm0 0.0033 0.1984 0.1929
Loa Loa (eye worm) hypothetical protein 0.0041 0.296 0.296
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0103 1 1
Loa Loa (eye worm) TAR-binding protein 0.0071 0.6358 0.6358
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.6358 0.6259
Onchocerca volvulus 0.0033 0.1984 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.1984 0.1984
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 1 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0447 0.0187
Echinococcus granulosus GPCR family 2 0.0019 0.0447 0.0381
Brugia malayi RNA binding protein 0.0071 0.6358 0.6259
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0447 0.0381
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.1984 0.1766
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0447 0.0381
Echinococcus granulosus intermediate filament protein 0.0033 0.1984 0.1929
Loa Loa (eye worm) hypothetical protein 0.0033 0.1984 0.1984
Schistosoma mansoni intermediate filament proteins 0.0033 0.1984 0.1609
Echinococcus multilocularis lamin dm0 0.0033 0.1984 0.1929
Schistosoma mansoni tar DNA-binding protein 0.0071 0.6358 0.6188
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.6358 0.6358
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0103 1 1
Echinococcus multilocularis musashi 0.0033 0.1984 0.1929
Loa Loa (eye worm) RNA binding protein 0.0071 0.6358 0.6358
Loa Loa (eye worm) hypothetical protein 0.006 0.5126 0.5126
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.296 0.2769
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0264 0.0264
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0103 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.1984 0.1984
Schistosoma mansoni tar DNA-binding protein 0.0071 0.6358 0.6188
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0103 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0068 0.0068
Onchocerca volvulus 0.0033 0.1984 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0447 0.0381
Brugia malayi TAR-binding protein 0.0071 0.6358 0.6259
Schistosoma mansoni lamin 0.0033 0.1984 0.1609
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.5126 0.4993
Schistosoma mansoni lamin 0.0033 0.1984 0.1609
Echinococcus multilocularis GPCR, family 2 0.0019 0.0447 0.0381
Echinococcus multilocularis lamin 0.0033 0.1984 0.1929
Echinococcus multilocularis tar DNA binding protein 0.0071 0.6358 0.6333
Schistosoma mansoni tar DNA-binding protein 0.0071 0.6358 0.6188

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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