Detailed information for compound 1364287

Basic information

Technical information
  • TDR Targets ID: 1364287
  • Name: N-butyl-2-(1-methyl-2-oxoquinolin-4-yl)sulfan ylacetamide
  • MW: 304.407 | Formula: C16H20N2O2S
  • H donors: 1 H acceptors: 2 LogP: 2.34 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNC(=O)CSc1cc(=O)n(c2c1cccc2)C
  • InChi: 1S/C16H20N2O2S/c1-3-4-9-17-15(19)11-21-14-10-16(20)18(2)13-8-6-5-7-12(13)14/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,19)
  • InChiKey: XMLPKVIPGOKTBL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-butyl-2-[(1-methyl-2-oxo-4-quinolyl)sulfanyl]acetamide
  • N-butyl-2-[(1-methyl-2-oxo-4-quinolyl)thio]acetamide
  • N-butyl-2-[(2-keto-1-methyl-4-quinolyl)thio]acetamide
  • N-butyl-2-(1-methyl-2-oxo-quinolin-4-yl)sulfanyl-ethanamide
  • MLS000086231
  • N-butyl-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]acetamide
  • SMR000021740

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

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

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) 0.0046 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) 0.2079 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 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) 18.3564 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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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