Detailed information for compound 1198147

Basic information

Technical information
  • TDR Targets ID: 1198147
  • Name: N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4,7,9- trimethyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl )sulfanyl]acetamide
  • MW: 523.67 | Formula: C26H29N5O3S2
  • H donors: 1 H acceptors: 5 LogP: 5.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N1CCCCC1)CSc1nnc2n1c1c(C)cc(cc1cc2C)C
  • InChi: 1S/C26H29N5O3S2/c1-17-13-18(2)24-20(14-17)15-19(3)25-28-29-26(31(24)25)35-16-23(32)27-21-7-9-22(10-8-21)36(33,34)30-11-5-4-6-12-30/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H,27,32)
  • InChiKey: PUWWBNYFYGULFS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-(1-piperidylsulfonyl)phenyl]-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]acetamide
  • N-[4-(1-piperidylsulfonyl)phenyl]-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)thio]acetamide
  • N-(4-piperidinosulfonylphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)thio]acetamide
  • N-(4-piperidin-1-ylsulfonylphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]ethanamide
  • MLS000554431
  • N-[4-(Piperidine-1-sulfonyl)-phenyl]-2-(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-acetamide
  • SMR000170959
  • ZINC00929780
  • ASN 04393335

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 lamin A/C Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni 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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans Mitochondrial aldehyde dehydrogenase 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 multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor 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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 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
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.0373 0.0832
Trichomonas vaginalis glutaminase, putative 0.0293 0.4192 1
Toxoplasma gondii CAAX amino terminal protease family protein 0.004 0.036 0.2209
Echinococcus granulosus lamin dm0 0.0033 0.0254 0.0254
Schistosoma mansoni ap endonuclease 0.004 0.0373 0.0356
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.087 0.087
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.1566 0.1551
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.194 0.4627
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0067 0.0773 0.1751
Schistosoma mansoni lamin 0.0033 0.0254 0.0237
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0485 0.0485
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.0373 0.0889
Loa Loa (eye worm) glutaminase 2 0.0293 0.4192 1
Schistosoma mansoni ap endonuclease 0.004 0.0373 0.0356
Echinococcus granulosus CAAX prenyl protease 2 0.0192 0.2657 0.2657
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0485 0.0468
Loa Loa (eye worm) hypothetical protein 0.0099 0.1251 0.2984
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0485 0.0485
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.087 0.1331
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.0373 1
Schistosoma mansoni lamin 0.0033 0.0254 0.0237
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.004 0.0373 0.0034
Brugia malayi MH2 domain containing protein 0.0144 0.194 0.4593
Brugia malayi intermediate filament protein 0.0033 0.0254 0.0548
Schistosoma mansoni microtubule-associated protein tau 0.0678 1 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0119 0.1566 0.1566
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.087 0.1331
Entamoeba histolytica CAAX prenyl protease family 0.0192 0.2657 1
Brugia malayi CAAX amino terminal protease family protein 0.0192 0.2657 0.6315
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0485 0.0468
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0099 0.1251 0.1235
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0192 0.2657 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0119 0.1566 0.1566
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0067 0.0773 0.0756
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.004 0.0373 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.087 0.0853
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0067 0.0773 0.1077
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0026 0.0062
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0099 0.1251 0.1235
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0192 0.2657 1
Loa Loa (eye worm) glutaminase 0.0293 0.4192 1
Trypanosoma brucei CAAX amino terminal protease, putative 0.0192 0.2657 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0067 0.0773 0.0773
Onchocerca volvulus 0.0092 0.1154 0.9026
Schistosoma mansoni intermediate filament proteins 0.0033 0.0254 0.0237
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0067 0.0773 0.1077
Schistosoma mansoni glutaminase 0.0293 0.4192 0.4182
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.087 0.1331
Chlamydia trachomatis hypothetical protein 0.004 0.036 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.1251 0.2984
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0067 0.0773 0.0773
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.087 0.0853
Echinococcus multilocularis neuropeptide receptor A26 0.0484 0.7066 0.7066
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.0373 0.0373
Echinococcus multilocularis lamin dm0 0.0033 0.0254 0.0254
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0254 0.0607
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0119 0.1566 0.1566
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.0373 0.0253
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.0705 0.1681
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.087 0.5503
Loa Loa (eye worm) hypothetical protein 0.008 0.0965 0.2302
Echinococcus multilocularis CAAX prenyl protease 2 0.0192 0.2657 0.2657
Echinococcus granulosus intermediate filament protein 0.0033 0.0254 0.0254
Echinococcus multilocularis geminin 0.0342 0.4925 0.4925
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0192 0.2657 0.598
Brugia malayi Melibiase family protein 0.008 0.0965 0.2254
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0254 0.0607
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.008 0.0965 0.0949
Toxoplasma gondii hypothetical protein 0.004 0.036 0.2209
Schistosoma mansoni hypothetical protein 0.0342 0.4925 0.4916
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0192 0.2657 0.2644
Toxoplasma gondii hypothetical protein 0.004 0.036 0.2209
Echinococcus multilocularis lamin 0.0033 0.0254 0.0254
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0485 0.0468
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0192 0.2657 1
Toxoplasma gondii melibiase subfamily protein 0.0119 0.1566 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0373 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0485 0.1102
Loa Loa (eye worm) hypothetical protein 0.0192 0.2657 0.6338
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0485 0.0485
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.008 0.0965 0.1551
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.194 0.4627
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0373 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0067 0.0773 0.8094
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.087 1
Onchocerca volvulus 0.0099 0.1251 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0485 0.1157
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0254 0.0548
Echinococcus granulosus neuropeptide receptor A26 0.0484 0.7066 0.7066
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0192 0.2657 0.2644
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0.0373 0.0056
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.1566 0.1551
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.0373 0.0373
Echinococcus multilocularis neuropeptide s receptor 0.0484 0.7066 0.7066
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.1566 0.1551
Brugia malayi Trypsin family protein 0.0099 0.1251 0.294
Toxoplasma gondii exonuclease III APE 0.004 0.0373 0.2292
Loa Loa (eye worm) hypothetical protein 0.0033 0.0254 0.0607
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0067 0.0773 0.1792
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.1566 0.1551
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.008 0.0965 0.0949
Loa Loa (eye worm) hypothetical protein 0.0032 0.0245 0.0585
Echinococcus granulosus lamin 0.0033 0.0254 0.0254
Mycobacterium ulcerans glutaminase 0.0293 0.4192 1
Schistosoma mansoni hypothetical protein 0.0342 0.4925 0.4916
Giardia lamblia Hypothetical protein 0.0192 0.2657 1
Brugia malayi glutaminase DH11.1 0.0293 0.4192 1
Echinococcus multilocularis musashi 0.0033 0.0254 0.0254
Echinococcus granulosus neuropeptide s receptor 0.0484 0.7066 0.7066
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.087 0.087
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.087 0.2176
Echinococcus granulosus geminin 0.0342 0.4925 0.4925
Echinococcus multilocularis microtubule associated protein 2 0.0678 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0485 0.0485

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: Confirmation of Cherry Picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 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) 20.7865 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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 Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 39.8107 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
Potency (functional) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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