Detailed information for compound 1483852

Basic information

Technical information
  • TDR Targets ID: 1483852
  • Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4 -dimethoxyphenyl)sulfonylpiperazin-1-yl]ethan one
  • MW: 459.558 | Formula: C23H29N3O5S
  • H donors: 0 H acceptors: 3 LogP: 1.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCN(CC1)CC(=O)N1CCc2c(C1)cccc2
  • InChi: 1S/C23H29N3O5S/c1-30-21-8-7-20(15-22(21)31-2)32(28,29)26-13-11-24(12-14-26)17-23(27)25-10-9-18-5-3-4-6-19(18)16-25/h3-8,15H,9-14,16-17H2,1-2H3
  • InChiKey: XIWOLQSTIWRNTL-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethoxyphenyl)sulfonyl-1-piperazinyl]ethanone
  • T5529139

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 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
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
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) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 cruzi cysteine peptidase, putative 0.0154 0.4706 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0103 0.2673 0.3105
Loa Loa (eye worm) hypothetical protein 0.0051 0.059 0.0686
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0154 0.4706 0.3602
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0154 0.4706 0.3602
Brugia malayi Cathepsin L-like precursor 0.0051 0.059 0.0686
Entamoeba histolytica cysteine proteinase, putative 0.0154 0.4706 1
Entamoeba histolytica cysteine protease, putative 0.0154 0.4706 1
Entamoeba histolytica cysteine protease, putative 0.0079 0.1725 0.3241
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0154 0.4706 0.3602
Brugia malayi Cathepsin L-like precursor 0.0154 0.4706 0.5465
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0154 0.4706 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0154 0.4706 0.5465
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0154 0.4706 0.3602
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0768 0.1631
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0154 0.4706 0.3602
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0296 0.0629
Entamoeba histolytica cysteine proteinase 2 0.0079 0.1725 0.3241
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0154 0.4706 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0103 0.2673 0.1146
Echinococcus multilocularis cysteine protease 0.0154 0.4706 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.059 0.0686
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0768 0.0891
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0154 0.4706 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0154 0.4706 0.3602
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0051 0.059 0.0686
Echinococcus multilocularis cysteine protease 0.0154 0.4706 1
Echinococcus granulosus cathepsin L 0.0079 0.1725 0.3666
Onchocerca volvulus Cathepsin L homolog 0.0154 0.4706 0.4706
Onchocerca volvulus 0.0154 0.4706 0.4706
Schistosoma mansoni cathepsin F (C01 family) 0.0154 0.4706 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0154 0.4706 0.3602
Loa Loa (eye worm) hypothetical protein 0.0103 0.2673 0.3105
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0154 0.4706 0.3602
Entamoeba histolytica cysteine proteinase, putative 0.0079 0.1725 0.3241
Trypanosoma cruzi cysteine peptidase, putative 0.0079 0.1725 0.2757
Echinococcus multilocularis cathepsin L 0.0079 0.1725 0.3666
Trypanosoma cruzi cysteine protease, putative 0.0079 0.1725 0.2757
Brugia malayi Cathepsin L-like precursor 0.0154 0.4706 0.5465
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0079 0.1725 0.3666
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0154 0.4706 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0154 0.4706 1
Leishmania major cathepsin L-like protease 0.0154 0.4706 0.5
Plasmodium vivax unspecified product 0.0051 0.059 0.1255
Brugia malayi hypothetical protein 0.0043 0.0296 0.0344
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0154 0.4706 0.3602
Onchocerca volvulus 0.0154 0.4706 0.4706
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0296 0.0629
Trypanosoma cruzi cruzipain precursor, putative 0.0154 0.4706 1
Schistosoma mansoni cathepsin s 0.0051 0.059 0.1255
Entamoeba histolytica cysteine proteinase, putative 0.0079 0.1725 0.3241
Brugia malayi Pre-SET motif family protein 0.0251 0.8611 1
Trypanosoma cruzi cysteine peptidase, putative 0.0154 0.4706 1
Loa Loa (eye worm) fibroinase 0.0154 0.4706 0.5465
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0103 0.2673 0.5061
Leishmania major cathepsin L-like protease 0.0154 0.4706 0.5
Brugia malayi cathepsin L-like precursor 0.0103 0.2673 0.3105
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0154 0.4706 0.3602
Plasmodium falciparum cysteine proteinase falcipain 3 0.0154 0.4706 1
Brugia malayi Cathepsin L-like precursor 0.0154 0.4706 0.5465
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0154 0.4706 1
Trypanosoma cruzi cysteine proteinase, putative 0.0079 0.1725 0.2757
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0768 0.1631
Trypanosoma cruzi cysteine proteinase, putative 0.0079 0.1725 0.2757
Echinococcus granulosus cathepsin l1 0.0103 0.2673 0.5681
Leishmania major cathepsin L-like protease 0.0154 0.4706 0.5
Brugia malayi Cathepsin L-like precursor 0.0154 0.4706 0.5465
Leishmania major cathepsin L-like protease 0.0154 0.4706 0.5
Brugia malayi Papain family cysteine protease containing protein 0.0079 0.1725 0.2003
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0079 0.1725 0.3666
Entamoeba histolytica cysteine protease, putative 0.0079 0.1725 0.3241
Echinococcus granulosus cathepsin l1 0.0154 0.4706 1
Brugia malayi Cathepsin L-like precursor 0.0103 0.2673 0.3105
Entamoeba histolytica cysteine protease, putative 0.0079 0.1725 0.3241
Onchocerca volvulus 0.0154 0.4706 0.4706
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0154 0.4706 0.3602
Entamoeba histolytica cysteine proteinase, putative 0.0079 0.1725 0.3241
Brugia malayi cathepsin F-like cysteine proteinase 0.0051 0.059 0.0686
Entamoeba histolytica cysteine protease, putative 0.0079 0.1725 0.3241
Plasmodium vivax vivapain-3 0.0079 0.1725 0.3666
Entamoeba histolytica cysteine proteinase, putative 0.0103 0.2673 0.5391
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0154 0.4706 0.3602
Plasmodium vivax vivapain-1 0.0079 0.1725 0.3666
Entamoeba histolytica cysteine protease, putative 0.0079 0.1725 0.3241
Schistosoma mansoni cathepsin F (C01 family) 0.0154 0.4706 1
Onchocerca volvulus 0.0154 0.4706 0.4706
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0079 0.1725 0.2757
Entamoeba histolytica cysteine protease, putative 0.0079 0.1725 0.3241
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0154 0.4706 0.3602
Echinococcus granulosus cathepsin l cysteine peptidase 0.0154 0.4706 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.4706 0.5465
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0768 0.1631
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0154 0.4706 0.3602
Leishmania major cathepsin L-like protease 0.0154 0.4706 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.059 0.0686
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8611 1
Onchocerca volvulus Cathepsin F homolog 0.0154 0.4706 0.4706
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0103 0.2673 0.1146
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0154 0.4706 0.3602
Entamoeba histolytica cysteine protease, putative 0.0079 0.1725 0.3241
Entamoeba histolytica cysteine protease, putative 0.0079 0.1725 0.3241
Brugia malayi Papain family cysteine protease containing protein 0.0154 0.4706 0.5465
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0154 0.4706 0.3602
Entamoeba histolytica cysteine protease, putative 0.0079 0.1725 0.3241
Leishmania major cathepsin L-like protease 0.0154 0.4706 0.5
Leishmania major cysteine peptidase A (CPA) 0.0154 0.4706 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0154 0.4706 0.3602
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0296 0.0629
Entamoeba histolytica cysteine proteinase, putative 0.0154 0.4706 1
Onchocerca volvulus 0.0154 0.4706 0.4706
Schistosoma mansoni hypothetical protein 0.0043 0.0296 0.0629
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0154 0.4706 0.3602
Entamoeba histolytica cysteine proteinase, putative 0.0079 0.1725 0.3241
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0154 0.4706 0.5465
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0768 0.1631
Entamoeba histolytica cysteine protease, putative 0.0079 0.1725 0.3241
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0154 0.4706 0.3602
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0768 0.0891
Plasmodium vivax unspecified product 0.0079 0.1725 0.3666
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0154 0.4706 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0154 0.4706 1
Schistosoma mansoni cathepsin F (C01 family) 0.0103 0.2673 0.5681
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0154 0.4706 0.3602
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0154 0.4706 1
Toxoplasma gondii cathepsin CPL 0.0154 0.4706 1
Onchocerca volvulus 0.0154 0.4706 0.4706
Trypanosoma cruzi cysteine peptidase, putative 0.0154 0.4706 1
Plasmodium vivax vivapain-2 0.0154 0.4706 1
Leishmania major cathepsin L-like protease 0.0154 0.4706 0.5
Onchocerca volvulus 0.0154 0.4706 0.4706
Brugia malayi Cathepsin L-like precursor 0.0154 0.4706 0.5465
Plasmodium vivax vivapain-2 0.0154 0.4706 1
Onchocerca volvulus 0.0103 0.2673 0.2673
Trypanosoma cruzi cysteine peptidase, putative 0.0154 0.4706 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0154 0.4706 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0154 0.4706 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0154 0.4706 0.3602
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0154 0.4706 0.3602
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0154 0.4706 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0154 0.4706 0.3602
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0154 0.4706 0.3602
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0154 0.4706 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0154 0.4706 0.3602
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0768 0.1631
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0079 0.1725 0.3666
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0768 0.1631
Brugia malayi Papain family cysteine protease containing protein 0.0079 0.1725 0.2003
Entamoeba histolytica cysteine protease, putative 0.0079 0.1725 0.3241
Entamoeba histolytica cysteine protease, putative 0.0079 0.1725 0.3241
Brugia malayi Cathepsin L-like precursor 0.0103 0.2673 0.3105
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0154 0.4706 1
Echinococcus granulosus cysteine protease 0.0079 0.1725 0.3666
Loa Loa (eye worm) hypothetical protein 0.0103 0.2673 0.3105
Brugia malayi Cathepsin L-like precursor 0.0154 0.4706 0.5465
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0154 0.4706 1
Entamoeba histolytica cysteine protease, putative 0.0079 0.1725 0.3241
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0051 0.059 0.0686
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0154 0.4706 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0154 0.4706 1
Entamoeba histolytica cysteine proteinase 1, putative 0.0079 0.1725 0.3241
Onchocerca volvulus Cathepsin L homolog 0.0154 0.4706 0.4706
Echinococcus granulosus cathepsin L cysteine protease 0.0079 0.1725 0.3666
Leishmania major cathepsin L-like protease 0.0154 0.4706 0.5
Loa Loa (eye worm) cysteine protease 0.0154 0.4706 0.5465
Loa Loa (eye worm) ctsf protein 0.0154 0.4706 0.5465
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0768 0.1631
Loa Loa (eye worm) hypothetical protein 0.0103 0.2673 0.3105
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0154 0.4706 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 9.285 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) 10.3225 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) 11.2202 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) 11.6891 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) 35.4813 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) 100 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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