Detailed information for compound 1363808

Basic information

Technical information
  • TDR Targets ID: 1363808
  • Name: 2-(1,2-dimethylindol-3-yl)-2-oxo-N-[2-(4-sulf amoylphenyl)ethyl]acetamide
  • MW: 399.463 | Formula: C20H21N3O4S
  • H donors: 2 H acceptors: 4 LogP: 2.08 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(=O)c1c(C)n(c2c1cccc2)C)NCCc1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C20H21N3O4S/c1-13-18(16-5-3-4-6-17(16)23(13)2)19(24)20(25)22-12-11-14-7-9-15(10-8-14)28(21,26)27/h3-10H,11-12H2,1-2H3,(H,22,25)(H2,21,26,27)
  • InChiKey: HBTDKZANSFYOCP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1,2-dimethyl-3-indolyl)-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
  • 2-(1,2-dimethylindol-3-yl)-2-keto-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
  • 2-(1,2-dimethylindol-3-yl)-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]ethanamide
  • MLS000697213
  • SMR000237708

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 apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative 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
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor 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 japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative 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 donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein 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
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
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 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
Toxoplasma gondii aldehyde dehydrogenase 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
Mycobacterium tuberculosis Probable 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 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
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
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0233 0.0438
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0027 0.005
Loa Loa (eye worm) hypothetical protein 0.003 0.0027 0.0039
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0122 0.3548 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0792 0.1164
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0064 0.1343 0.1741
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0064 0.1343 0.1741
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0142 0.4318 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0122 0.3548 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 1 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0104 0.2875 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0027 0.005
Echinococcus multilocularis acetylcholinesterase 0.0133 0.3981 0.7476
Treponema pallidum fructose-bisphosphate aldolase 0.029 1 0.5
Echinococcus granulosus acetylcholinesterase 0.0133 0.3981 0.7476
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1697 0.1193
Schistosoma mansoni pyruvate carboxylase 0.0064 0.1343 0.2521
Echinococcus granulosus jumonji domain containing protein 0.004 0.0434 0.0815
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0064 0.1343 0.2521
Echinococcus granulosus acetylcholinesterase 0.0133 0.3981 0.7476
Echinococcus multilocularis acetylcholinesterase 0.0133 0.3981 0.7476
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0168 0.5325 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0233 0.0438
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0064 0.1343 0.2521
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0027 0.005
Brugia malayi jmjC domain containing protein 0.0095 0.2521 0.3706
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0133 0.3981 0.7476
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0233 0.0343
Echinococcus multilocularis carboxylesterase 5A 0.0133 0.3981 0.7476
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 1 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0027 0.005
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0168 0.5325 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1697 0.3187
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1697 0.3187
Loa Loa (eye worm) acetylcholinesterase 1 0.0133 0.3981 0.5853
Leishmania major acetyl-CoA carboxylase, putative 0.0168 0.5325 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1697 0.1193
Brugia malayi Carboxyl transferase domain containing protein 0.0162 0.51 0.7498
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.029 1 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0233 0.0438
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0168 0.5325 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 1 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0142 0.4318 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1697 0.3187
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 1 1
Brugia malayi Pre-SET motif family protein 0.0207 0.6802 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0027 0.005
Giardia lamblia Fructose-bisphosphate aldolase 0.029 1 1
Brugia malayi Pre-SET motif family protein 0.003 0.0027 0.0039
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0434 0.0815
Schistosoma mansoni jumonji domain containing protein 0.0075 0.1775 0.3333
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1697 0.0891
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1697 0.3187
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0064 0.1343 0.2521
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0095 0.2521 0.4734
Brugia malayi hypothetical protein 0.0182 0.5874 0.8635
Onchocerca volvulus 0.0182 0.5874 0.744
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0027 0.005
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0233 0.0438
Echinococcus granulosus carboxylesterase 5A 0.0133 0.3981 0.7476
Brugia malayi Carboxylesterase family protein 0.0133 0.3981 0.5853
Onchocerca volvulus 0.0235 0.7895 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.3981 0.5853
Loa Loa (eye worm) hypothetical protein 0.0133 0.3981 0.5853
Schistosoma mansoni acetyl-CoA carboxylase 0.0168 0.5325 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0027 0.005
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0162 0.51 0.7498
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0168 0.5325 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1697 0.3187
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1697 0.1193
Onchocerca volvulus 0.003 0.0027 0.0034
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0064 0.1343 0.2521
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0027 0.005
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0142 0.4318 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0095 0.2521 0.4734
Plasmodium vivax SET domain protein, putative 0.003 0.0027 0.0075
Trypanosoma brucei acetyl-CoA carboxylase 0.0168 0.5325 1
Brugia malayi Carboxylesterase family protein 0.0133 0.3981 0.5853
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.6802 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.5874 0.8635
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0064 0.1343 0.5
Loa Loa (eye worm) carboxylesterase 0.0133 0.3981 0.5853
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1697 0.1193
Chlamydia trachomatis biotin carboxylase 0.0058 0.1117 0.5
Toxoplasma gondii pyruvate carboxylase 0.0064 0.1343 0.2521
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.029 1 1
Brugia malayi jmjC domain containing protein 0.0035 0.0233 0.0343
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.118 0.1735

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2239 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 3.5481 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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.

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