Detailed information for compound 1347625

Basic information

Technical information
  • TDR Targets ID: 1347625
  • Name: N-butyl-N-ethyl-2-(1-methyl-2-oxoquinolin-4-y l)sulfanylacetamide
  • MW: 332.46 | Formula: C18H24N2O2S
  • H donors: 0 H acceptors: 2 LogP: 2.89 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(C(=O)CSc1cc(=O)n(c2c1cccc2)C)CC
  • InChi: 1S/C18H24N2O2S/c1-4-6-11-20(5-2)18(22)13-23-16-12-17(21)19(3)15-10-8-7-9-14(15)16/h7-10,12H,4-6,11,13H2,1-3H3
  • InChiKey: JTKJFYHOWRWHFT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-butyl-N-ethyl-2-[(1-methyl-2-oxo-4-quinolyl)sulfanyl]acetamide
  • N-butyl-N-ethyl-2-[(1-methyl-2-oxo-4-quinolyl)thio]acetamide
  • N-butyl-N-ethyl-2-[(2-keto-1-methyl-4-quinolyl)thio]acetamide
  • N-butyl-N-ethyl-2-(1-methyl-2-oxo-quinolin-4-yl)sulfanyl-ethanamide
  • MLS000092108
  • N-butyl-N-ethyl-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]acetamide
  • SMR000027012
  • EU-0093212

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 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 multilocularis guanine nucleotide binding protein G(s) 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0275 0.1114 0.1041
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0071 0.0081 0.0081
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0774 0.3636 0.3584
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0774 0.3636 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0774 0.3636 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0275 0.1114 0.172
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0175 0.0606 0.1476
Schistosoma mansoni hypothetical protein 0.0205 0.0755 0.0755
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0275 0.1114 0.1114
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2033 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1471 0.7159 1
Schistosoma mansoni aspartate carbamoyltransferase 0.0175 0.0606 0.0606
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0175 0.0606 0.0529
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0175 0.0606 0.1476
Chlamydia trachomatis biotin carboxylase 0.0703 0.3276 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0275 0.1114 0.1114
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.4672 0.4672
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0774 0.3636 0.3636
Schistosoma mansoni acetyl-CoA carboxylase 0.2033 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0347 0.1474 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0774 0.3636 1
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0071 0.0081 0.0084
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0774 0.3636 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0081 0.0084
Schistosoma mansoni hypothetical protein 0.0205 0.0755 0.0755
Echinococcus multilocularis Biotin lipoyl attachment 0.0071 0.0081 0.0081
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0275 0.1114 0.172
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0275 0.1114 0.1041
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0275 0.1114 0.2905
Leishmania major carboxylase, putative 0.0774 0.3636 0.3584
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0071 0.0081 0.0084
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0175 0.0606 0.0874
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0275 0.1114 0.2905
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0774 0.3636 0.3636
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0774 0.3636 1
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0071 0.0081 0.0081
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0774 0.3636 0.3584
Echinococcus granulosus Biotin lipoyl attachment 0.0071 0.0081 0.0081
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0774 0.3636 0.3636
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0275 0.1114 0.2905
Mycobacterium ulcerans pyruvate carboxylase 0.0774 0.3636 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.1259 0.6085 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0774 0.3636 0.5922
Leishmania major carbamoyl-phosphate synthase, putative 0.0175 0.0606 0.0529
Brugia malayi Carboxyl transferase domain containing protein 0.1962 0.964 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0774 0.3636 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2033 1 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0275 0.1114 0.1041
Toxoplasma gondii pyruvate carboxylase 0.0774 0.3636 0.3584
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0275 0.1114 0.2905
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0275 0.1114 0.2905
Trypanosoma brucei acetyl-CoA carboxylase 0.2033 1 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0175 0.0606 0.0606
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0071 0.0081 0.0081
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0275 0.1114 0.2905
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0071 0.0081 0.0081
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0071 0.0081 0.0081
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0275 0.1114 0.2905
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0275 0.1114 0.2905
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0347 0.1474 0.5
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0071 0.0081 0.0081
Leishmania major acetyl-CoA carboxylase, putative 0.2033 1 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0275 0.1114 0.172
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0275 0.1114 0.1114
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0275 0.1114 0.2905
Schistosoma mansoni pyruvate carboxylase 0.0774 0.3636 0.3636
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0275 0.1114 0.3233
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0774 0.3636 0.5922
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0774 0.3636 0.3636
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0071 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0071 0.0081 0.0084
Echinococcus multilocularis geminin 0.0205 0.0755 0.0755
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0774 0.3636 0.3584
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1962 0.964 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0275 0.1114 0.2905
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0175 0.0606 0.0606
Echinococcus granulosus geminin 0.0205 0.0755 0.0755
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0175 0.0606 0.0874
Treponema pallidum pyruvate carboxylase subunit B 0.0071 0.0081 0.5
Toxoplasma gondii carbamoylphosphate synthetase 0.0175 0.0606 0.0529
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0175 0.0606 0.0742
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0275 0.1114 0.2905
Loa Loa (eye worm) hypothetical protein 0.0071 0.0081 0.0084
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0071 0.0081 0.0084
Plasmodium falciparum carbamoyl phosphate synthetase 0.0175 0.0606 0.0742
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0774 0.3636 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0275 0.1114 0.1041
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0071 0.0081 0.0081
Trypanosoma brucei unspecified product 0.0509 0.2295 0.2232
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2033 1 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0275 0.1114 0.2905
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1471 0.7159 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 79.37 um PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 2 (SRC-2) recruitment by the peroxisome proliferator-activated receptor gamma (PPAR gamma): non-selective agonists. (Class of assay: confirmatory) [Related pubchem assays: 1297, 1032 ] ChEMBL. No reference
EC50 (functional) > 79.37 um PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 3 (SRC-3) recruitment by the peroxisome proliferator-activated receptor gamma (PPAR gamma): non-selective agonists. (Class of assay: confirmatory) [Related pubchem assays: 1301 (Confirmation screen.), 1048 (Primary screen.)] ChEMBL. No reference
EC50 (binding) > 79.37 uM PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 1 (SRC-1) recruitment by the peroxisome proliferator-activated receptor gamma (PPAR gamma): non-selective agonists. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1300, AID1808, AID504735, AID631] ChEMBL. No reference
Potency (functional) 3.5481 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) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 9.2 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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