Detailed information for compound 1268390

Basic information

Technical information
  • TDR Targets ID: 1268390
  • Name: 3-[(7-ethyl-2-oxochromen-4-yl)methoxy]-N,N-di methylbenzotriazole-5-sulfonamide
  • MW: 428.462 | Formula: C20H20N4O5S
  • H donors: 0 H acceptors: 5 LogP: 2.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc2c(c1)oc(=O)cc2COn1nnc2c1cc(cc2)S(=O)(=O)N(C)C
  • InChi: 1S/C20H20N4O5S/c1-4-13-5-7-16-14(10-20(25)29-19(16)9-13)12-28-24-18-11-15(30(26,27)23(2)3)6-8-17(18)21-22-24/h5-11H,4,12H2,1-3H3
  • InChiKey: AKIHGSNSABPWGR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(7-ethyl-2-oxo-chromen-4-yl)methoxy]-N,N-dimethyl-benzotriazole-5-sulfonamide
  • 3-[(7-ethyl-2-oxo-4-chromenyl)methoxy]-N,N-dimethyl-5-benzotriazolesulfonamide
  • 3-[(7-ethyl-2-keto-chromen-4-yl)methoxy]-N,N-dimethyl-benzotriazole-5-sulfonamide
  • ZINC02646435
  • T5239747
  • MLS000055073
  • SMR000066706
  • MLS000864036

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
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 aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
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 ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7328 0.7205
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4331 0.5381
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3713 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.1265 0.0778
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.9965 1
Echinococcus multilocularis cpg binding protein 0.0037 0.4619 0.4334
Schistosoma mansoni ferritin 0.001 0.0767 0.0767
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3713 0.5
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.0767 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.3713 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.4331 0.4331
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9965 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.7328 1
Schistosoma mansoni ferritin 0.001 0.0767 0.0767
Schistosoma mansoni apoferritin-2 0.001 0.0767 0.0767
Onchocerca volvulus 0.0035 0.4331 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3713 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.3713 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7328 0.7205
Echinococcus granulosus ferritin 0.001 0.0767 0.0251
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0327
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7328 0.7205
Treponema pallidum bacterioferrin (TpF1) 0.001 0.0767 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.4331 0.5396
Echinococcus multilocularis ferritin 0.001 0.0767 0.0251
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0327
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7328 0.7205
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0.0767 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9965 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7328 0.7328
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.7328 1
Echinococcus multilocularis expressed protein 0.001 0.0767 0.0251
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.9965 1
Echinococcus granulosus expressed protein 0.001 0.0767 0.0251
Schistosoma mansoni ferritin light chain 0.001 0.0767 0.0767
Schistosoma mansoni ferritin 0.001 0.0767 0.0767
Schistosoma mansoni hypothetical protein 0.0014 0.1265 0.1265
Schistosoma mansoni ferritin 0.001 0.0767 0.0767
Schistosoma mansoni ferritin light chain 0.001 0.0767 0.0767
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.9965 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7328 0.7328
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3713 0.5
Schistosoma mansoni apoferritin-2 0.001 0.0767 0.0767
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8854 0.8223
Loa Loa (eye worm) hypothetical protein 0.003 0.3713 0.4428
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.1265 0.0778
Brugia malayi hypothetical protein 0.003 0.3713 0.4445
Trichomonas vaginalis ferritin, putative 0.001 0.0767 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.9965 0.9965
Echinococcus granulosus cpg binding protein 0.0037 0.4619 0.4334
Brugia malayi hypothetical protein 0.002 0.214 0.2029
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.9965 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.9965 0.9965
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7328 0.7328
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9965 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0531 0.0531
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.9965 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0708 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (binding) = 15.8489 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 19.9526 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) 20.5962 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 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.

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