Detailed information for compound 1432395

Basic information

Technical information
  • TDR Targets ID: 1432395
  • Name: [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-ben zothiazol-3-yl)amino]phenyl] 2-methylpropanoa te hydrochloride
  • MW: 465.993 | Formula: C22H28ClN3O4S
  • H donors: 1 H acceptors: 3 LogP: 4.2 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(Cc1cc(ccc1OC(=O)C(C)C)NC1=NS(=O)(=O)c2c1cccc2)CC.Cl
  • InChi: 1S/C22H27N3O4S.ClH/c1-5-25(6-2)14-16-13-17(11-12-19(16)29-22(26)15(3)4)23-21-18-9-7-8-10-20(18)30(27,28)24-21;/h7-13,15H,5-6,14H2,1-4H3,(H,23,24);1H
  • InChiKey: QJXJQYOGALJXGH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methylpropanoic acid [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] ester hydrochloride
  • 2-methylpropionic acid [2-(diethylaminomethyl)-4-[(1,1-diketo-1,2-benzothiazol-3-yl)amino]phenyl] ester hydrochloride
  • Isobutyric acid 2-diethylaminomethyl-4-(1,1-dioxo-1H-1lambda*6*-benzo[d]isothiazol-3-ylamino)-phenyl ester
  • MLS000068572
  • SMR000122942

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor 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
Candida albicans aldehyde dehydrogenase 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
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein 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 ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase 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 ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative 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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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
Candida albicans Mitochondrial 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Trichomonas vaginalis helicase, putative 0.0008 0.0542 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.9966 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4403 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.4403 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Echinococcus granulosus cpg binding protein 0.0037 0.4688 0.4334
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.9966 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0651 0.0651
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9966 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.4688 0.4334
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.9966 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9966 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.9966 1
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0127 0.0127
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 1
Onchocerca volvulus 0.0035 0.4403 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.9966 0.9966
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.9966 0.9966
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.9966 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0327
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Plasmodium falciparum zinc finger protein, putative 0.0004 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9966 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.4403 0.4403
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0327
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.7783 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 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 (functional) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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