Detailed information for compound 1432621

Basic information

Technical information
  • TDR Targets ID: 1432621
  • Name: N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-p ropan-2-ylphenyl)acetamide
  • MW: 293.381 | Formula: C15H19NO3S
  • H donors: 0 H acceptors: 3 LogP: 1.82 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(cc1)N(C1C=CS(=O)(=O)C1)C(=O)C)C
  • InChi: 1S/C15H19NO3S/c1-11(2)13-4-6-14(7-5-13)16(12(3)17)15-8-9-20(18,19)10-15/h4-9,11,15H,10H2,1-3H3
  • InChiKey: NHWMUNAZIJRZRH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-isopropylphenyl)acetamide
  • N-(1,1-diketo-2,3-dihydrothiophen-3-yl)-N-(4-isopropylphenyl)acetamide
  • N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)ethanamide
  • N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-(4-isopropylphenyl)acetamide
  • ChemDiv3_010604
  • MLS000066628
  • IDI1_028162
  • SMR000082521

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 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
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
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 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0391 0.5
Schistosoma mansoni z-protein (S1r protein) 0.0037 0.019 0.0325
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0034 0.0144 0.0247
Trichomonas vaginalis ras GTP exchange factor, putative 0.0026 0.0044 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0026 0.0044 0.5
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0037 0.019 0.0386
Schistosoma mansoni smad1 5 8 and 0.0034 0.0144 0.0247
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0026 0.0044 0.5
Brugia malayi Smad1 0.0034 0.0144 0.0101
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0443 0.09
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0443 0.09
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0026 0.0044 0.5
Brugia malayi regulator of G-protein signaling egl-10 0.0037 0.019 0.0146
Schistosoma mansoni Smad4 0.0034 0.0144 0.0247
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0037 0.019 0.0146
Echinococcus multilocularis GPCR, family 2 0.0207 0.2533 0.5149
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0026 0.0044 0.0076
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.0636 0.5
Schistosoma mansoni ras GTP exchange factor 0.0026 0.0044 0.0076
Echinococcus granulosus Pleckstrin G protein interacting region 0.0037 0.019 0.0386
Brugia malayi latrophilin 2 splice variant baaae 0.0447 0.5842 0.5824
Brugia malayi Calcitonin receptor-like protein seb-1 0.0654 0.8694 0.8688
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.0636 0.1089
Brugia malayi DIX domain containing protein 0.0037 0.019 0.0146
Echinococcus granulosus TGF beta signal transducer SmadC 0.0034 0.0144 0.0293
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0636 0.1293
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0391 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0034 0.0144 0.0101
Echinococcus multilocularis regulator of G protein signaling 7 0.0037 0.019 0.0386
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0037 0.019 0.0146
Onchocerca volvulus 0.0037 0.019 0.0146
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.0636 0.0595
Trichomonas vaginalis ras GTP exchange factor, putative 0.0026 0.0044 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0443 0.09
Echinococcus granulosus segment polarity protein dishevelled 0.0037 0.019 0.0386
Loa Loa (eye worm) MH2 domain-containing protein 0.0493 0.6466 0.645
Schistosoma mansoni camp-dependent rap1 guanine-nucleotide exchange factor 0.0025 0.0026 0.0045
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0026 0.0044 0.0076
Schistosoma mansoni hypothetical protein 0.0207 0.2533 0.4336
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.0636 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0034 0.0144 0.0101
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0443 0.04
Echinococcus granulosus GPCR family 2 0.0207 0.2533 0.5149
Loa Loa (eye worm) TAR-binding protein 0.038 0.4921 0.4898
Loa Loa (eye worm) hypothetical protein 0.0037 0.019 0.0146
Loa Loa (eye worm) transcription factor SMAD2 0.0493 0.6466 0.645
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0207 0.2533 0.5149
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0391 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.019 0.0146
Schistosoma mansoni tar DNA-binding protein 0.038 0.4921 0.8422
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0026 0.0044 0.5
Brugia malayi RNA binding protein 0.038 0.4921 0.4898
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0026 0.0044 0.5
Schistosoma mansoni dishevelled 0.0037 0.019 0.0325
Brugia malayi MH2 domain containing protein 0.0034 0.0144 0.0101
Echinococcus granulosus regulator of G protein signaling 7 0.0037 0.019 0.0386
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0443 0.04
Echinococcus multilocularis ras GTP exchange factor 0.0026 0.0044 0.009
Brugia malayi hypothetical protein 0.0051 0.0391 0.0348
Loa Loa (eye worm) hypothetical protein 0.0749 1 1
Echinococcus granulosus tar DNA binding protein 0.038 0.4921 1
Brugia malayi MH2 domain containing protein 0.0493 0.6466 0.645
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0443 0.09
Schistosoma mansoni dep domain containing protein 0.0037 0.019 0.0325
Echinococcus granulosus regulator of G protein signaling 7 0.0037 0.019 0.0386
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.038 0.4921 0.4898
Schistosoma mansoni smad 0.0034 0.0144 0.0247
Schistosoma mansoni tar DNA-binding protein 0.038 0.4921 0.8422
Echinococcus granulosus rap guanine nucleotide exchange factor 1 0.0026 0.0044 0.009
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.0636 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0391 0.0348
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0026 0.0044 0.0076
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0026 0.0044 0.0076
Schistosoma mansoni tar DNA-binding protein 0.038 0.4921 0.8422
Echinococcus multilocularis Protein son of sevenless 0.0026 0.0044 0.009
Echinococcus multilocularis smad 0.0034 0.0144 0.0293
Echinococcus granulosus ras GTP exchange factor 0.0026 0.0044 0.009
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0207 0.2533 0.25
Loa Loa (eye worm) latrophilin receptor protein 2 0.0207 0.2533 0.25
Loa Loa (eye worm) RNA binding protein 0.038 0.4921 0.4898
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0207 0.2533 0.5149
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0026 0.0044 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0749 1 1
Echinococcus granulosus Smad4 0.0034 0.0144 0.0293
Trichomonas vaginalis ras GTP exchange factor, son of sevenless, putative 0.0026 0.0044 0.5
Loa Loa (eye worm) Smad1 0.0034 0.0144 0.0101
Echinococcus multilocularis mothers against decapentaplegic 5 0.0034 0.0144 0.0293
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0572 0.053
Brugia malayi hypothetical protein 0.0033 0.014 0.0096
Echinococcus granulosus son of sevenless 1 0.0026 0.0044 0.009
Schistosoma mansoni hypothetical protein 0.0207 0.2533 0.4336
Echinococcus multilocularis Smad4 0.0034 0.0144 0.0293
Schistosoma mansoni smad1 5 8 and 0.0034 0.0144 0.0247
Schistosoma mansoni hypothetical protein 0.0207 0.2533 0.4336
Loa Loa (eye worm) DIX domain-containing protein 0.0037 0.019 0.0146
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0037 0.019 0.0146
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0391 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0391 0.5
Echinococcus multilocularis regulator of G protein signaling 7 0.0037 0.019 0.0386
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0026 0.0044 0.5
Echinococcus granulosus Protein son of sevenless 0.0026 0.0044 0.009
Echinococcus multilocularis son of sevenless 1 0.0026 0.0044 0.009
Echinococcus granulosus smad 0.0034 0.0144 0.0293
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0026 0.0044 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0034 0.0144 0.0293
Loa Loa (eye worm) hypothetical protein 0.0207 0.2533 0.25
Echinococcus multilocularis rap guanine nucleotide exchange factor 1 0.0026 0.0044 0.009
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0026 0.0044 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0026 0.0044 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0026 0.0044 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0391 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0026 0.0044 0.5
Schistosoma mansoni dishevelled 0.0037 0.019 0.0325
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0391 1
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0037 0.019 0.0325
Schistosoma mansoni regulator of G protein signaling 0.0037 0.019 0.0325
Brugia malayi Latrophilin receptor protein 2 0.0207 0.2533 0.25
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0654 0.8694 0.8688
Schistosoma mansoni tar DNA-binding protein 0.038 0.4921 0.8422
Schistosoma mansoni hypothetical protein 0.0207 0.2533 0.4336
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0026 0.0044 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0636 0.1293
Loa Loa (eye worm) hypothetical protein 0.0447 0.5842 0.5824
Brugia malayi MH1 domain containing protein 0.0034 0.0144 0.0101
Echinococcus multilocularis segment polarity protein dishevelled 0.0037 0.019 0.0386
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0037 0.019 0.0146
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0654 0.8694 0.8688
Entamoeba histolytica hypothetical protein 0.0026 0.0044 0.5
Brugia malayi hypothetical protein 0.0037 0.019 0.0146
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0034 0.0144 0.0293
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0443 0.0758
Schistosoma mansoni tar DNA-binding protein 0.038 0.4921 0.8422
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.0636 1
Echinococcus granulosus segment polarity protein dishevelled 0.0037 0.019 0.0386
Echinococcus multilocularis segment polarity protein dishevelled 0.0037 0.019 0.0386
Loa Loa (eye worm) hypothetical protein 0.0654 0.8694 0.8688
Trichomonas vaginalis guanine nucleotide exchange factor, putative 0.0026 0.0044 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0443 0.0758
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0443 0.0758
Echinococcus granulosus rap guanine nucleotide exchange factor 6 0.0026 0.0044 0.009
Brugia malayi TAR-binding protein 0.038 0.4921 0.4898
Brugia malayi MH1 domain containing protein 0.0034 0.0144 0.0101
Loa Loa (eye worm) hypothetical protein 0.0037 0.019 0.0146
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0207 0.2533 0.5149
Schistosoma mansoni hypothetical protein 0.0447 0.5842 1
Brugia malayi RNA recognition motif domain containing protein 0.038 0.4921 0.4898
Echinococcus multilocularis tar DNA binding protein 0.038 0.4921 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0207 0.2533 0.5149
Echinococcus multilocularis rap guanine nucleotide exchange factor 6 0.0026 0.0044 0.009
Schistosoma mansoni smad1 5 8 and 0.0034 0.0144 0.0247
Brugia malayi hypothetical protein 0.0037 0.019 0.0146
Brugia malayi MH2 domain containing protein 0.0034 0.0144 0.0101

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.3162 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) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 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) 18.526 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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