Detailed information for compound 1355465

Basic information

Technical information
  • TDR Targets ID: 1355465
  • Name: 2-(3-chlorophenyl)sulfanyl-N-[(2-methoxypheny l)methyl]quinoline-4-carboxamide
  • MW: 434.938 | Formula: C24H19ClN2O2S
  • H donors: 1 H acceptors: 2 LogP: 5.96 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CNC(=O)c1cc(Sc2cccc(c2)Cl)nc2c1cccc2
  • InChi: 1S/C24H19ClN2O2S/c1-29-22-12-5-2-7-16(22)15-26-24(28)20-14-23(27-21-11-4-3-10-19(20)21)30-18-9-6-8-17(25)13-18/h2-14H,15H2,1H3,(H,26,28)
  • InChiKey: CYPHWDFWBJZORP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3-chlorophenyl)thio]-N-[(2-methoxyphenyl)methyl]-4-quinolinecarboxamide
  • 2-[(3-chlorophenyl)thio]-N-(2-methoxybenzyl)cinchoninamide
  • K786-8528
  • NCGC00140134-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
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
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0503 0.1246 0.2905
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0319 0.0746 0.1476
Loa Loa (eye worm) hypothetical protein 0.0052 0.0014 0.0015
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1413 0.3731 0.3679
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1413 0.3731 0.3686
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.013 0.0228 0.0159
Chlamydia trachomatis biotin carboxylase 0.1283 0.3376 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0107 0.0111
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0503 0.1246 0.2905
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1413 0.3731 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1413 0.3731 0.3686
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1413 0.3731 0.5922
Trypanosoma cruzi acetyl-CoA carboxylase 0.2297 0.6143 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1413 0.3731 1
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.013 0.0228 0.0159
Brugia malayi Carboxyl transferase domain containing protein 0.3581 0.9645 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1413 0.3731 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.3711 1 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0503 0.1246 0.172
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0503 0.1246 0.2905
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0503 0.1246 0.1041
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0503 0.1246 0.1041
Brugia malayi Bromodomain containing protein 0.0091 0.0121 0.0125
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.013 0.0228 0.0159
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.013 0.0228 0.0147
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.3711 1 1
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0503 0.1246 0.3233
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1413 0.3731 0.3584
Echinococcus granulosus Biotin lipoyl attachment 0.013 0.0228 0.0159
Schistosoma mansoni pyruvate carboxylase 0.1413 0.3731 0.3679
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1413 0.3731 1
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0319 0.0746 0.0529
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0503 0.1246 0.172
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0503 0.1246 0.2905
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0503 0.1246 0.2905
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.013 0.0228 0.0237
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0319 0.0746 0.0669
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2685 0.7202 1
Schistosoma mansoni acetyl-CoA carboxylase 0.3711 1 1
Plasmodium falciparum carbamoyl phosphate synthetase 0.0319 0.0746 0.0742
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0633 0.1601 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1413 0.3731 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.3711 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0503 0.1246 0.1184
Echinococcus multilocularis tachykinin peptides receptor 99D 0.1021 0.2661 0.2609
Toxoplasma gondii pyruvate carboxylase 0.1413 0.3731 0.3584
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1413 0.3731 0.3679
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1413 0.3731 0.3584
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.013 0.0228 0.0237
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0319 0.0746 0.0669
Loa Loa (eye worm) hypothetical protein 0.013 0.0228 0.0237
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.013 0.0228 0.0159
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0503 0.1246 0.172
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0503 0.1246 0.1041
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1413 0.3731 0.3584
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0503 0.1246 0.2905
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1413 0.3731 0.5922
Loa Loa (eye worm) hypothetical protein 0.0049 0.0008 0.0008
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.3581 0.9645 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0503 0.1246 0.1041
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0319 0.0746 0.0874
Leishmania major carbamoyl-phosphate synthase, putative 0.0319 0.0746 0.0529
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0319 0.0746 0.0874
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0503 0.1246 0.2905
Schistosoma mansoni aspartate carbamoyltransferase 0.0319 0.0746 0.0669
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0319 0.0746 0.0742
Loa Loa (eye worm) hypothetical protein 0.013 0.0228 0.0237
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.013 0.0228 0.0147
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.013 0.0228 0.0237
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0503 0.1246 0.2905
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0319 0.0746 0.1476
Leishmania major carboxylase, putative 0.1413 0.3731 0.3584
Echinococcus granulosus tachykinin peptides receptor 99D 0.1021 0.2661 0.2609
Loa Loa (eye worm) hypothetical protein 0.013 0.0228 0.0237
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2685 0.7202 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0503 0.1246 0.2905
Trypanosoma brucei acetyl-CoA carboxylase 0.3711 1 1
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.013 0.0228 0.0147
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0503 0.1246 0.1184
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0503 0.1246 0.2905
Trypanosoma brucei unspecified product 0.0929 0.241 0.2232
Treponema pallidum pyruvate carboxylase subunit B 0.013 0.0228 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.3711 1 1
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0503 0.1246 0.2905
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0633 0.1601 0.5
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0503 0.1246 0.2905
Mycobacterium ulcerans pyruvate carboxylase 0.1413 0.3731 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1413 0.3731 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0503 0.1246 0.1173
Echinococcus multilocularis Biotin lipoyl attachment 0.013 0.0228 0.0159
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1413 0.3731 1
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.013 0.0228 0.0147
Toxoplasma gondii carbamoylphosphate synthetase 0.0319 0.0746 0.0529

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (binding) = 11.2202 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) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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

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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