Detailed information for compound 1583501

Basic information

Technical information
  • TDR Targets ID: 1583501
  • Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N',N'-dimeth yl-N-[(4-propan-2-ylphenyl)methyl]benzene-1,4 -disulfonamide
  • MW: 560.725 | Formula: C28H36N2O6S2
  • H donors: 0 H acceptors: 4 LogP: 4.74 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1OC)CCN(S(=O)(=O)c1ccc(cc1)S(=O)(=O)N(C)C)Cc1ccc(cc1)C(C)C
  • InChi: 1S/C28H36N2O6S2/c1-21(2)24-10-7-23(8-11-24)20-30(18-17-22-9-16-27(35-5)28(19-22)36-6)38(33,34)26-14-12-25(13-15-26)37(31,32)29(3)4/h7-16,19,21H,17-18,20H2,1-6H3
  • InChiKey: JJYKYJQIQMLXFK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-isopropylphenyl)methyl]-N',N'-dimethyl-benzene-1,4-disulfonamide
  • N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-isopropylphenyl)methyl]-N',N'-dimethylbenzene-1,4-disulfonamide
  • N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-isopropylbenzyl)-N',N'-dimethyl-benzene-1,4-disulfonamide
  • Benzene-1,4-disulfonic acid 1-[[2-(3,4-dimethoxy-phenyl)-ethyl]-(4-isopropyl-benzyl)-amide] 4-dimethylamide
  • MLS000548340
  • SMR000170974
  • ZINC00933196
  • Oprea1_230584
  • ASN 04463813

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cercarial elastase (S01 family) 0.0035 0.0154 0.035
Brugia malayi Fibulin-1 precursor 0.0042 0.0266 0.0602
Echinococcus granulosus Tolloid protein 1 0.0042 0.0266 0.0266
Schistosoma mansoni importin beta-1 0.0029 0.0067 0.0153
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0042 0.0266 0.0602
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0474 0.0477
Brugia malayi Cytochrome P450 family protein 0.0044 0.0296 0.067
Schistosoma mansoni cercarial elastase (S01 family) 0.0035 0.0154 0.035
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0363 0.5232 1
Echinococcus granulosus snurportin 1 0.0309 0.4396 0.4396
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0122 0.1501 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0035 0.0154 0.035
Onchocerca volvulus 0.0035 0.0154 0.035
Schistosoma mansoni hypothetical protein 0.0035 0.0154 0.035
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0474 0.1074
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0363 0.5232 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0122 0.1501 1
Onchocerca volvulus Arrow homolog 0.0042 0.0266 0.0602
Plasmodium falciparum cysteine repeat modular protein 1 0.0055 0.0472 0.0901
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0035 0.0154 0.035
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0309 0.4396 0.9962
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0474 0.0474
Trypanosoma cruzi hypothetical protein, conserved 0.0055 0.0472 0.3142
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0067 0.0449
Echinococcus multilocularis Mastin 0.0035 0.0154 0.0156
Echinococcus granulosus enteropeptidase 0.0035 0.0154 0.0154
Loa Loa (eye worm) hypothetical protein 0.0042 0.0266 0.0602
Trichomonas vaginalis hypothetical protein 0.0363 0.5232 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0122 0.1501 0.1512
Brugia malayi RNA, U transporter 1 0.0082 0.0892 0.2022
Echinococcus granulosus laminin 0.0042 0.0266 0.0266
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0035 0.0154 0.035
Plasmodium falciparum importin beta, putative 0.0029 0.0067 0.0129
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0474 0.1074
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.031 0.4413 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0035 0.0154 0.035
Onchocerca volvulus 0.0035 0.0154 0.035
Loa Loa (eye worm) hypothetical protein 0.0042 0.0266 0.0602
Leishmania major hypothetical protein, conserved 0.0055 0.0472 0.3142
Loa Loa (eye worm) hypothetical protein 0.0029 0.0067 0.0153
Echinococcus granulosus tissue type plasminogen activator 0.0055 0.0472 0.0472
Echinococcus multilocularis mitogen activated protein kinase 11 0.0122 0.1501 0.1512
Echinococcus multilocularis conserved hypothetical protein 0.0667 0.9929 1
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0035 0.0154 0.0154
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0363 0.5232 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0035 0.0154 0.035
Toxoplasma gondii kringle domain-containing protein 0.0055 0.0472 0.0901
Loa Loa (eye worm) hypothetical protein 0.031 0.4413 1
Schistosoma mansoni egf-like domain protein 0.0042 0.0266 0.0602
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0363 0.5232 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0042 0.0266 0.0508
Loa Loa (eye worm) hypothetical protein 0.0042 0.0266 0.0602
Brugia malayi Trypsin-like protease protein 5 0.0035 0.0154 0.035
Onchocerca volvulus 0.0035 0.0154 0.035
Loa Loa (eye worm) hypothetical protein 0.0035 0.0154 0.035
Echinococcus granulosus mitogen activated protein kinase 11 0.0122 0.1501 0.1501
Schistosoma mansoni hypothetical protein 0.0309 0.4396 0.9962
Loa Loa (eye worm) hypothetical protein 0.0035 0.0154 0.035
Echinococcus granulosus importin subunit beta 1 0.0029 0.0067 0.0067
Schistosoma mansoni cercarial elastase (S01 family) 0.0035 0.0154 0.035
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0035 0.0154 0.0156
Echinococcus granulosus Mastin 0.0035 0.0154 0.0154
Brugia malayi Trypsin family protein 0.031 0.4413 1
Brugia malayi Protein kinase domain containing protein 0.0055 0.0472 0.1069
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0474 0.1074
Echinococcus multilocularis transmembrane protease serine 3 0.0035 0.0154 0.0156
Loa Loa (eye worm) hypothetical protein 0.0055 0.0472 0.1069
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0035 0.0154 0.035
Loa Loa (eye worm) hypothetical protein 0.0042 0.0266 0.0602
Brugia malayi Kringle domain containing protein 0.0055 0.0472 0.1069
Schistosoma mansoni hypothetical protein 0.0035 0.0154 0.035
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0122 0.1501 0.3401
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0363 0.5232 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0122 0.1501 0.1512
Echinococcus granulosus transmembrane protease serine 3 0.0035 0.0154 0.0154
Echinococcus multilocularis snurportin 1 0.0309 0.4396 0.4428
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.031 0.4413 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0363 0.5232 1
Echinococcus granulosus mitogen activated protein kinase 14 0.0122 0.1501 0.1501
Mycobacterium ulcerans hypothetical protein 0.0035 0.0154 0.0295
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0042 0.0266 0.0602
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0122 0.1501 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0035 0.0154 0.0156
Loa Loa (eye worm) hypothetical protein 0.0035 0.0154 0.035
Onchocerca volvulus 0.0035 0.0154 0.035
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0025 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0035 0.0154 0.035
Brugia malayi hypothetical protein 0.0035 0.0154 0.035
Onchocerca volvulus 0.0055 0.0472 0.1069
Loa Loa (eye worm) hypothetical protein 0.0035 0.0154 0.035
Echinococcus multilocularis enteropeptidase 0.0035 0.0154 0.0156
Brugia malayi Trypsin family protein 0.0035 0.0154 0.035
Echinococcus granulosus glycoprotein Antigen 5 0.0035 0.0154 0.0154
Schistosoma mansoni cercarial elastase (S01 family) 0.0035 0.0154 0.035
Brugia malayi Trypsin family protein 0.0035 0.0154 0.035
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0474 0.0477
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0067 0.0068
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0035 0.0154 0.0156
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0474 0.1074
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0122 0.1501 1
Brugia malayi Calcium binding EGF domain containing protein 0.0042 0.0266 0.0602
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0363 0.5232 1
Loa Loa (eye worm) hypothetical protein 0.031 0.4413 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0055 0.0472 0.1069
Schistosoma mansoni cercarial elastase (S01 family) 0.0035 0.0154 0.035
Brugia malayi Importin beta-1 subunit 0.0029 0.0067 0.0153
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0042 0.0266 0.0602
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0474 0.0474
Plasmodium vivax importin-beta 2, putative 0.0029 0.0067 0.0129
Brugia malayi P38 map kinase family protein 2 0.0122 0.1501 0.3401
Echinococcus multilocularis fibrillin 1 0.0042 0.0266 0.0268
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0035 0.0154 0.035
Schistosoma mansoni cercarial elastase (S01 family) 0.0035 0.0154 0.035
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0055 0.0472 0.0901
Loa Loa (eye worm) hypothetical protein 0.0042 0.0266 0.0602
Onchocerca volvulus 0.031 0.4413 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0042 0.0266 0.0508
Echinococcus multilocularis Tolloid protein 1 0.0042 0.0266 0.0268
Schistosoma mansoni cercarial elastase (S01 family) 0.0035 0.0154 0.035
Onchocerca volvulus 0.0035 0.0154 0.035
Echinococcus multilocularis tissue type plasminogen activator 0.0055 0.0472 0.0475
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0067 0.0129
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0042 0.0266 0.0602
Loa Loa (eye worm) hypothetical protein 0.0035 0.0154 0.035
Brugia malayi Trypsin family protein 0.0035 0.0154 0.035
Loa Loa (eye worm) cytochrome P450 family protein 0.0044 0.0296 0.067
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0035 0.0154 0.035
Schistosoma mansoni hypothetical protein 0.0055 0.0472 0.1069
Loa Loa (eye worm) trypsin family protein 0.0035 0.0154 0.035
Onchocerca volvulus 0.0275 0.3879 0.8789
Schistosoma mansoni cercarial elastase (S01 family) 0.0035 0.0154 0.035
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0067 0.0449
Echinococcus multilocularis mitogen activated protein kinase 14 0.0122 0.1501 0.1512
Schistosoma mansoni cercarial elastase (S01 family) 0.0035 0.0154 0.035
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0042 0.0266 0.0602
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0474 0.1074
Echinococcus multilocularis laminin 0.0042 0.0266 0.0268
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0035 0.0154 0.0154
Plasmodium falciparum enoyl-acyl carrier reductase 0.0363 0.5232 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 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) 18.526 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) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (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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