Detailed information for compound 1518805

Basic information

Technical information
  • TDR Targets ID: 1518805
  • Name: [4-amino-6-[(2-methylphenyl)amino]-1,3,5-tria zin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
  • MW: 442.491 | Formula: C20H22N6O4S
  • H donors: 2 H acceptors: 6 LogP: 2.4 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(COC(=O)c2ccc(cc2)S(=O)(=O)N(C)C)nc(n1)Nc1ccccc1C
  • InChi: 1S/C20H22N6O4S/c1-13-6-4-5-7-16(13)22-20-24-17(23-19(21)25-20)12-30-18(27)14-8-10-15(11-9-14)31(28,29)26(2)3/h4-11H,12H2,1-3H3,(H3,21,22,23,24,25)
  • InChiKey: PZBOENLSTDJOOG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(dimethylsulfamoyl)benzoic acid [4-amino-6-[(2-methylphenyl)amino]-1,3,5-triazin-2-yl]methyl ester
  • 4-(dimethylsulfamoyl)benzoic acid [4-amino-6-[(2-methylphenyl)amino]-s-triazin-2-yl]methyl ester
  • MLS000416551
  • SMR000243432
  • T5324739
  • ZINC03332523

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
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 nuclear receptor 2DBD-gamma 0.0056 0.0456 0.0909
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0056 0.0456 0.7805
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0134 0.2834 0.2492
Loa Loa (eye worm) hypothetical protein 0.0054 0.0386 0.6615
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0056 0.0456 0.7805
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0056 0.0456 0.7805
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0056 0.0456 0.7805
Brugia malayi Nuclear hormone receptor-like 1 0.0056 0.0456 0.7805
Echinococcus multilocularis thyroid hormone receptor alpha 0.0193 0.4652 0.4396
Brugia malayi ecdysteroid receptor 0.0056 0.0456 0.7805
Schistosoma mansoni steroid hormone receptor ad4bp 0.0056 0.0456 0.0909
Echinococcus multilocularis tumor protein p63 0.0367 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0056 0.0456 0.7805
Loa Loa (eye worm) hypothetical protein 0.0056 0.0456 0.7805
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0056 0.0456 0.7805
Brugia malayi Steroid receptor seven-up type 2 0.0056 0.0456 0.7805
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0056 0.0456 0.7805
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0137 0.2934 0.2596
Loa Loa (eye worm) hypothetical protein 0.0056 0.0456 0.7805
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0056 0.0456 0.7805
Brugia malayi steroid hormone receptor 0.0056 0.0456 0.7805
Schistosoma mansoni retinoic acid receptor RXR 0.0163 0.3742 0.7463
Brugia malayi photoreceptor-specific nuclear receptor 0.0056 0.0456 0.7805
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0584 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0056 0.0456 0.7805
Schistosoma mansoni nuclear hormone receptor 0.0056 0.0456 0.0909
Brugia malayi nuclear hormone receptor 0.0056 0.0456 0.7805
Schistosoma mansoni hypothetical protein 0.0137 0.2934 0.5852
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0056 0.0456 0.7805
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0056 0.0456 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0056 0.0456 0.7805
Schistosoma mansoni hypothetical protein 0.0205 0.5013 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0584 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0056 0.0456 0.0909
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0056 0.0456 0.7805
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0056 0.0456 0.0909
Schistosoma mansoni thyroid hormone receptor 0.0193 0.4652 0.9279
Loa Loa (eye worm) hypothetical protein 0.0056 0.0456 0.7805
Loa Loa (eye worm) hypothetical protein 0.0056 0.0456 0.7805
Loa Loa (eye worm) hypothetical protein 0.0056 0.0456 0.7805
Schistosoma mansoni RAR-like nuclear receptor 0.0056 0.0456 0.0909
Onchocerca volvulus 0.0056 0.0456 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0163 0.3742 0.3443
Loa Loa (eye worm) hypothetical protein 0.0056 0.0456 0.7805
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0056 0.0456 0.0909
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0584 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0056 0.0456 0.7805
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0056 0.0456 0.7805
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0056 0.0456 0.7805
Onchocerca volvulus Bile acid receptor homolog 0.0056 0.0456 1
Schistosoma mansoni thyroid hormone receptor 0.0193 0.4652 0.9279
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0056 0.0456 0.0909
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0056 0.0456 0.7805
Loa Loa (eye worm) hypothetical protein 0.0056 0.0456 0.7805
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0056 0.0456 0.7805
Loa Loa (eye worm) steroid hormone receptor 0.0056 0.0456 0.7805
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0056 0.0456 0.0909
Schistosoma mansoni coup transcription factor 0.0056 0.0456 0.0909
Schistosoma mansoni hypothetical protein 0.0205 0.5013 1
Echinococcus granulosus geminin 0.0205 0.5013 0.4775
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0137 0.2934 0.2596
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0056 0.0456 0.7805
Echinococcus multilocularis geminin 0.0205 0.5013 0.4775
Loa Loa (eye worm) hypothetical protein 0.0056 0.0456 0.7805
Onchocerca volvulus Protein ultraspiracle homolog 0.0056 0.0456 1
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.0386 0.0771
Brugia malayi nuclear receptor NHR-88 0.0056 0.0456 0.7805
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0056 0.0456 0.7805
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0056 0.0456 0.7805
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0584 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1636 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.6573 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) 5.8584 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) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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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