Detailed information for compound 159473

Basic information

Technical information
  • TDR Targets ID: 159473
  • Name: [3-(dimethylcarbamoyl)phenyl] 4-[[2-chloro-4- (4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl) phenoxy]methyl]benzenesulfonate
  • MW: 585.074 | Formula: C27H29ClN6O5S
  • H donors: 2 H acceptors: 3 LogP: 3.02 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC1=NC(N(C(=N1)N)c1ccc(c(c1)Cl)OCc1ccc(cc1)S(=O)(=O)Oc1cccc(c1)C(=O)N(C)C)(C)C
  • InChi: 1S/C27H29ClN6O5S/c1-27(2)32-25(29)31-26(30)34(27)19-10-13-23(22(28)15-19)38-16-17-8-11-21(12-9-17)40(36,37)39-20-7-5-6-18(14-20)24(35)33(3)4/h5-15H,16H2,1-4H3,(H4,29,30,31,32)
  • InChiKey: RFVPKNUZHGRATR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzenesulfonic acid [3-[dimethylamino(oxo)methyl]phenyl] ester
  • [3-(dimethylcarbamoyl)phenyl] 4-[[4-[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]-2-chloro-phenoxy]methyl]benzenesulfonate
  • 4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-s-triazin-1-yl)phenoxy]methyl]benzenesulfonic acid [3-(dimethylcarbamoyl)phenyl] ester
  • 4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzenesulfonic acid [3-(dimethylamino-oxomethyl)phenyl] ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0015 0.0034 0.0003
Schistosoma mansoni sex comb on midleg homolog 0.004 0.0187 0.0181
Schistosoma mansoni hypothetical protein 0.024 0.1449 0.1444
Schistosoma mansoni bromodomain containing protein 0.0055 0.0283 0.0278
Loa Loa (eye worm) dihydrofolate reductase 0.1599 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.005 0.0255 0.0249
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0611 0.3785 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0015 0.0034 0.0003
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0089 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0034 0.0012
Loa Loa (eye worm) hypothetical protein 0.0045 0.0221 0.0199
Loa Loa (eye worm) hypothetical protein 0.0015 0.0034 0.0012
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.003 0.0125 0.0119
Echinococcus granulosus cpg binding protein 0.0047 0.0237 0.0231
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0015 0.0033 0.0027
Schistosoma mansoni retinoic acid receptor RXR 0.0015 0.0034 0.0028
Echinococcus granulosus ecdysone induced protein 78C 0.0015 0.0034 0.0028
Brugia malayi Steroid receptor seven-up type 2 0.0015 0.0034 0.0003
Echinococcus multilocularis geminin 0.0116 0.0668 0.0662
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1599 1 1
Onchocerca volvulus 0.0043 0.0211 1
Brugia malayi nuclear receptor NHR-88 0.0015 0.0034 0.0003
Schistosoma mansoni thyroid hormone receptor 0.0015 0.0034 0.0028
Loa Loa (eye worm) mbt repeat family protein 0.004 0.0187 0.0164
Brugia malayi mbt repeat family protein 0.004 0.0187 0.0156
Trypanosoma cruzi transcription factor btf3, putative 0.0024 0.0089 0.0188
Schistosoma mansoni aldehyde dehydrogenase 0.005 0.0255 0.0249
Brugia malayi CXXC zinc finger family protein 0.0043 0.0211 0.018
Schistosoma mansoni methyl-cpg binding protein mbd 0.0014 0.0027 0.0021
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0014 0.0027 0.0021
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0611 0.3785 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0015 0.0034 0.0003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0015 0.0034 0.0012
Echinococcus multilocularis dnaJ subfamily B 0.0619 0.3831 0.3827
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0015 0.0034 0.0012
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0045 0.0221 0.0215
Echinococcus granulosus fetal alzheimer antigen falz 0.0021 0.0071 0.0065
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0021 0.0071 0.0065
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0031 0.0135 0.0129
Loa Loa (eye worm) hypothetical protein 0.0015 0.0034 0.0012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0015 0.0034 0.0012
Schistosoma mansoni hypothetical protein 0.0116 0.0668 0.0662
Schistosoma mansoni steroid hormone receptor ad4bp 0.0015 0.0034 0.0028
Echinococcus granulosus SAM and MBT domain containing protein 0.004 0.0187 0.0181
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0015 0.0034 0.0028
Echinococcus multilocularis dihydrofolate reductase 0.1599 1 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.004 0.0187 0.8604
Schistosoma mansoni nuclear hormone receptor 0.0015 0.0034 0.0028
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0611 0.3785 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0015 0.0034 0.0028
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0015 0.0034 0.0028
Schistosoma mansoni microtubule-associated protein tau 0.0472 0.2909 0.2905
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0031 0.0135 0.0129
Echinococcus granulosus neuropeptide s receptor 0.0316 0.1929 0.1924
Echinococcus multilocularis transcription factor btf3 0.0024 0.0089 0.0083
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0015 0.0034 0.0012
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0031 0.0135 0.0129
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0013 0.0023 0.0017
Brugia malayi mbt repeat family protein 0.004 0.0187 0.0156
Echinococcus multilocularis zinc finger protein 0.0019 0.0056 0.005
Schistosoma mansoni myelin transcription factor 1 myt1 0.0045 0.0221 0.0215
Schistosoma mansoni aldehyde dehydrogenase 0.005 0.0255 0.0249
Loa Loa (eye worm) ICD-1 protein 0.0024 0.0089 0.0066
Schistosoma mansoni cpg binding protein 0.0047 0.0237 0.0231
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0611 0.3785 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0015 0.0034 0.0012
Loa Loa (eye worm) hypothetical protein 0.0015 0.0034 0.0012
Loa Loa (eye worm) hypothetical protein 0.0015 0.0033 0.001
Brugia malayi beta-NAC-like protein 0.0024 0.0089 0.0057
Echinococcus granulosus dnaJ subfamily B 0.0619 0.3831 0.3827
Echinococcus multilocularis microtubule associated protein 2 0.0472 0.2909 0.2905
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0015 0.0034 0.0003
Chlamydia trachomatis dihydrofolate reductase 0.1599 1 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0316 0.1929 0.1924
Echinococcus multilocularis neuropeptide s receptor 0.0316 0.1929 0.1924
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0015 0.0034 0.0028
Echinococcus multilocularis FTZ F1 alpha 0.0015 0.0034 0.0028
Schistosoma mansoni cpg binding protein 0.0047 0.0237 0.0231
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0015 0.0034 0.0003
Schistosoma mansoni sex comb on midleg homolog 0.004 0.0187 0.0181
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0045 0.0221 0.0215
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0015 0.0034 0.0028
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0089 1
Echinococcus multilocularis polycomb protein SCMH1 0.004 0.0187 0.0181
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0015 0.0034 0.0012
Toxoplasma gondii histone lysine methyltransferase SET1 0.0084 0.0468 0.1027
Schistosoma mansoni hypothetical protein 0.0017 0.0046 0.004
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0611 0.3785 1
Echinococcus granulosus FTZ F1 alpha 0.0015 0.0034 0.0028
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0015 0.0034 0.0028
Echinococcus granulosus histone acetyltransferase MYST2 0.0045 0.0221 0.0215
Brugia malayi nuclear hormone receptor 0.0015 0.0034 0.0003
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0015 0.0034 0.0003
Loa Loa (eye worm) hypothetical protein 0.0015 0.0034 0.0012
Loa Loa (eye worm) hypothetical protein 0.004 0.0187 0.0164
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0031 0.0135 0.0129
Echinococcus granulosus transcription factor btf3 0.0024 0.0089 0.0083
Echinococcus multilocularis histone acetyltransferase MYST2 0.0045 0.0221 0.0215
Schistosoma mansoni dihydrofolate reductase 0.1599 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0015 0.0034 0.0003
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0015 0.0034 0.0003
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0015 0.0034 0.0028
Brugia malayi Dihydrofolate reductase 0.1599 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0015 0.0034 0.0028
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0015 0.0033 0.0027
Echinococcus granulosus neuropeptide receptor A26 0.0316 0.1929 0.1924
Schistosoma mansoni RAR-like nuclear receptor 0.0015 0.0034 0.0028
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0052 0.0265 0.0259
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0015 0.0034 0.0028
Loa Loa (eye worm) hypothetical protein 0.0015 0.0034 0.0012
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0021 0.0071 0.0065
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0015 0.0034 0.0028
Echinococcus multilocularis ecdysone induced protein 78C 0.0015 0.0034 0.0028
Schistosoma mansoni methyl-cpg binding protein mbd 0.0014 0.0027 0.0021
Echinococcus multilocularis cpg binding protein 0.0047 0.0237 0.0231
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0031 0.0135 0.0129
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0015 0.0033 0.0027
Brugia malayi Bromodomain containing protein 0.0065 0.0345 0.0314
Trypanosoma cruzi transcription factor btf3, putative 0.0024 0.0089 0.0188
Schistosoma mansoni zinc finger protein 0.0019 0.0056 0.005
Echinococcus granulosus zinc finger protein 0.0019 0.0056 0.005
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0015 0.0034 0.0003
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0015 0.0034 0.0028
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.003 0.0125 0.0119
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1599 1 1
Schistosoma mansoni hypothetical protein 0.0619 0.3831 0.3827
Loa Loa (eye worm) hypothetical protein 0.0038 0.0176 0.0154
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0156 0.0918 0.0912
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0052 0.0265 0.0259
Brugia malayi steroid hormone receptor 0.0015 0.0034 0.0003
Schistosoma mansoni zinc finger protein 0.0013 0.0018 0.0012
Brugia malayi Bromodomain containing protein 0.0032 0.0138 0.0106
Trypanosoma brucei transcription factor BTF3, putative 0.0024 0.0089 0.0188
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0156 0.0918 0.0912
Echinococcus granulosus dihydrofolate reductase 0.1599 1 1
Brugia malayi ecdysteroid receptor 0.0015 0.0034 0.0003
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0031 0.0135 0.0113
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0015 0.0034 0.0028
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0015 0.0034 0.0028
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0031 0.0135 0.0104
Schistosoma mansoni hypothetical protein 0.0116 0.0668 0.0662
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0015 0.0034 0.0028
Schistosoma mansoni hypothetical protein 0.0013 0.0018 0.0012
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0015 0.0034 0.0003
Schistosoma mansoni thyroid hormone receptor 0.0015 0.0034 0.0028
Loa Loa (eye worm) bromodomain containing protein 0.0015 0.003 0.0008
Leishmania major basic transcription factor 3a, putative 0.0024 0.0089 0.0188
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.005 0.0255 0.0249
Brugia malayi Nuclear hormone receptor-like 1 0.0015 0.0034 0.0003
Schistosoma mansoni cpg binding protein 0.0043 0.0211 0.0206
Schistosoma mansoni transcription factor btf3 0.0024 0.0089 0.0083
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0015 0.0034 0.0012
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0015 0.0034 0.0028
Loa Loa (eye worm) CXXC zinc finger family protein 0.0043 0.0211 0.0189
Brugia malayi PHD-finger family protein 0.0023 0.0083 0.0052
Schistosoma mansoni coup transcription factor 0.0015 0.0034 0.0028
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0092 0.0518 0.0512
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0015 0.0034 0.0003
Entamoeba histolytica transcription factor BTF3, putative 0.0024 0.0089 0.5
Echinococcus granulosus microtubule associated protein 2 0.0472 0.2909 0.2905
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0015 0.0034 0.0028
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1599 1 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0015 0.0033 0.0027
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0013 0.0023 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0015 0.0034 0.0003
Toxoplasma gondii aldehyde dehydrogenase 0.005 0.0255 0.0449
Onchocerca volvulus 0.004 0.0187 0.8604
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0015 0.0034 0.0028
Echinococcus granulosus methyl CpG binding domain protein 2 0.0014 0.0027 0.0021
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0015 0.0034 0.0028
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0015 0.0034 0.0028
Echinococcus multilocularis thyroid hormone receptor alpha 0.0015 0.0034 0.0028
Loa Loa (eye worm) hypothetical protein 0.0059 0.0307 0.0285
Echinococcus granulosus geminin 0.0116 0.0668 0.0662
Loa Loa (eye worm) steroid hormone receptor 0.0015 0.0034 0.0012
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0015 0.0034 0.0003
Loa Loa (eye worm) hypothetical protein 0.0015 0.0034 0.0012
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.005 0.0255 0.0628
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.004 0.0187 0.0181
Echinococcus granulosus polycomb protein SCMH1 0.004 0.0187 0.0181
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0611 0.3785 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0031 0.0135 0.0129
Entamoeba histolytica hypothetical protein 0.0024 0.0089 0.5
Loa Loa (eye worm) MBCTL1 0.0045 0.0221 0.0199
Loa Loa (eye worm) PHD-finger family protein 0.0017 0.0046 0.0023
Loa Loa (eye worm) hypothetical protein 0.0032 0.0138 0.0116
Loa Loa (eye worm) hypothetical protein 0.0015 0.0034 0.0012
Brugia malayi photoreceptor-specific nuclear receptor 0.0015 0.0034 0.0003
Echinococcus multilocularis SAM and MBT domain containing protein 0.004 0.0187 0.0181
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0045 0.0221 0.019
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0031 0.0135 0.0129
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0089 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.015 0.0128

Activities

Activity type Activity value Assay description Source Reference
Log 1/C (binding) = 8.76 Inhibition of dihydrofolate reductase from rat Walker 256 leukaemia tumors ChEMBL. 1895302

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

1 literature reference was collected for this gene.

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