Detailed information for compound 1400108

Basic information

Technical information
  • TDR Targets ID: 1400108
  • Name: 2-(1-adamantyl)-N-[3-(dimethylsulfamoylamino) phenyl]acetamide
  • MW: 391.528 | Formula: C20H29N3O3S
  • H donors: 2 H acceptors: 3 LogP: 3.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)Nc1cccc(c1)NS(=O)(=O)N(C)C
  • InChi: 1S/C20H29N3O3S/c1-23(2)27(25,26)22-18-5-3-4-17(9-18)21-19(24)13-20-10-14-6-15(11-20)8-16(7-14)12-20/h3-5,9,14-16,22H,6-8,10-13H2,1-2H3,(H,21,24)
  • InChiKey: WDTMXRIRVCHNPW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1-adamantyl)-N-[3-(dimethylsulfamoylamino)phenyl]ethanamide
  • AO-080/43378265
  • ZINC04698406
  • A3672/0155717
  • 2-(1-adamantyl)-N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Starlite/ChEMBL No references
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase 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
Leishmania braziliensis ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus granulosus 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans hypothetical protein Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium ulcerans 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania mexicana 6-phospho-1-fructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma japonicum ko:K00850 6-phosphofructokinase [EC2.7.1.11], putative Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania major ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania donovani ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus multilocularis 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma congolense ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania infantum ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
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
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0101 0.6811 0.6469
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.3492 0.3492
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.3492 0.3492
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0971 0.04
Brugia malayi amidase 0.0101 0.6811 0.661
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0069 0.3492 0.3492
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0971 0.04
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2582 0.2114
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0971 0.04
Loa Loa (eye worm) hypothetical protein 0.0101 0.6811 0.661
Plasmodium vivax PST-A protein 0.0069 0.3492 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0101 0.6811 0.6469
Schistosoma mansoni CREB-binding protein 2 0.0088 0.5468 0.5182
Loa Loa (eye worm) hypothetical protein 0.006 0.2582 0.2114
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.3492 0.3492
Loa Loa (eye worm) CBP-B 0.0088 0.5468 0.5182
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0069 0.3492 0.3492
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.3492 0.3492
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0088 0.5468 0.5182
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2582 0.2114
Plasmodium falciparum lysophospholipase, putative 0.0069 0.3492 1
Plasmodium falciparum lysophospholipase, putative 0.0069 0.3492 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0101 0.6811 0.661
Echinococcus multilocularis CREB binding protein 0.0088 0.5468 0.498
Echinococcus granulosus CREB binding protein 0.0088 0.5468 0.498
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0971 0.04
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.3492 0.3492
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.3492 0.3492
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0971 0.04
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.3492 0.3492
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0069 0.3492 0.3492
Echinococcus granulosus CREB binding protein 0.0088 0.5468 0.498
Brugia malayi TAZ zinc finger family protein 0.0088 0.5468 0.5182
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0101 0.6811 0.6469
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2582 0.2114
Plasmodium falciparum esterase, putative 0.0069 0.3492 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0101 0.6811 0.6469
Schistosoma mansoni amidase 0.0101 0.6811 0.661
Plasmodium falciparum lysophospholipase, putative 0.0069 0.3492 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8492 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.9185 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 (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 35.4813 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

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

No literature references available for this target.

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