Detailed information for compound 1352698

Basic information

Technical information
  • TDR Targets ID: 1352698
  • Name: N'-cyclopropyl-N-(2-methylcyclohexyl)-N-[(3,4 ,5-trimethoxyphenyl)methyl]benzene-1,4-disulf onamide
  • MW: 552.703 | Formula: C26H36N2O7S2
  • H donors: 1 H acceptors: 4 LogP: 4.24 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1OC)OC)CN(S(=O)(=O)c1ccc(cc1)S(=O)(=O)NC1CC1)C1CCCCC1C
  • InChi: 1S/C26H36N2O7S2/c1-18-7-5-6-8-23(18)28(17-19-15-24(33-2)26(35-4)25(16-19)34-3)37(31,32)22-13-11-21(12-14-22)36(29,30)27-20-9-10-20/h11-16,18,20,23,27H,5-10,17H2,1-4H3
  • InChiKey: ASXZSKMSJHUJGG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N'-cyclopropyl-N-(2-methylcyclohexyl)-N-(3,4,5-trimethoxybenzyl)benzene-1,4-disulfonamide
  • ASN 04465143
  • Benzene-1,4-disulfonic acid 1-cyclopropylamide 4-[(2-methyl-cyclohexyl)-(3,4,5-trimethoxy-benzyl)-amide]
  • MLS000548376
  • SMR000170977

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
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
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 atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
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 %
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
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0024 0 0.5
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0607 0.6102 1
Schistosoma mansoni hypothetical protein 0.0043 0.02 0.6179
Brugia malayi Cytochrome P450 family protein 0.0099 0.0786 1
Plasmodium falciparum beta-hydroxyacyl-ACP dehydratase 0.0222 0.2067 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0323 0.411
Mycobacterium leprae Conserved hypothetical protein 0.0024 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.02 0.6179
Leishmania major cytochrome p450-like protein 0.0033 0.009 1
Entamoeba histolytica hypothetical protein 0.0043 0.02 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0024 0 0.5
Loa Loa (eye worm) CYP4Cod1 0.0033 0.009 0.1148
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0024 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0323 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0375 0.477
Toxoplasma gondii beta-hydroxyacyl-acyl carrier protein dehydratase (FABZ) 0.0222 0.2067 0.3388
Plasmodium vivax beta-hydroxyacyl-ACP dehydratase precursor, putative 0.0222 0.2067 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0099 0.0786 1
Wolbachia endosymbiont of Brugia malayi (3R)-hydroxymyristoyl-ACP dehydratase 0.0222 0.2067 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0024 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0323 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0024 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0024 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0024 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0024 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0323 1
Trypanosoma cruzi cytochrome P450, putative 0.0033 0.009 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0024 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.02 0.5
Trypanosoma brucei cytochrome P450, putative 0.0033 0.009 1
Chlamydia trachomatis 3-hydroxyacyl-ACP dehydratase 0.0222 0.2067 0.5
Brugia malayi hypothetical protein 0.0043 0.02 0.254
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0176 0.2234
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0375 0.477
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0323 0.0323
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.02 0.02
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0024 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.02 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0033 0.009 0.1148
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0024 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0033 0.009 0.1148
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0323 0.0323
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0024 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0024 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.02 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0323 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0375 0.477
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.02 0.6179
Trypanosoma cruzi cytochrome P450, putative 0.0033 0.009 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0024 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0323 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0024 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0024 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0024 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0024 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0033 0.009 0.1148
Mycobacterium leprae putative cytochrome p450 0.0024 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0033 0.009 1
Brugia malayi Cytochrome P450 family protein 0.0033 0.009 0.1148
Schistosoma mansoni hypothetical protein 0.0041 0.0176 0.5436
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0323 0.411
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0176 0.2234
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0375 0.477

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 67.074 uM PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 67.074 uM PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 67.074 uM PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 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) 8.2753 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 of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 18.3564 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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
Homo sapiens 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.