Detailed information for compound 1454974

Basic information

Technical information
  • TDR Targets ID: 1454974
  • Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4 ,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benza mide
  • MW: 453.577 | Formula: C23H23N3O3S2
  • H donors: 1 H acceptors: 4 LogP: 4.3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCCc2c1cccc2)Nc1nc2c(s1)CCCC2
  • InChi: 1S/C23H23N3O3S2/c27-22(25-23-24-19-8-2-4-10-21(19)30-23)17-11-13-18(14-12-17)31(28,29)26-15-5-7-16-6-1-3-9-20(16)26/h1,3,6,9,11-14H,2,4-5,7-8,10,15H2,(H,24,25,27)
  • InChiKey: YXMJNHXQXMDJRK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ZINC03350096
  • MLS000416578
  • SMR000243405
  • T5321226

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni 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
Echinococcus granulosus 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) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein 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
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein 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
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin 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
Echinococcus multilocularis musashi 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) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis cytoplasmic 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0059 0.0987 1
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0059 0.0987 0.0998
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0059 0.0987 0.0392
Onchocerca volvulus 0.0033 0.036 0.3567
Echinococcus granulosus GPCR family 2 0.0038 0.0492 0.048
Loa Loa (eye worm) hypothetical protein 0.0369 0.8377 0.8566
Echinococcus multilocularis lamin 0.0033 0.036 0.0348
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0428 0.978 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0038 0.0492 0.048
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0059 0.0987 0.5
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0059 0.0987 0.0998
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0244 0.5394 0.5516
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0428 0.978 1
Echinococcus granulosus lamin 0.0033 0.036 0.0348
Loa Loa (eye worm) hypothetical protein 0.0033 0.036 0.0369
Schistosoma mansoni immunophilin 0.0437 1 1
Onchocerca volvulus 0.0033 0.036 0.3567
Loa Loa (eye worm) hypothetical protein 0.0018 0.0013 0.0013
Echinococcus granulosus intermediate filament protein 0.0033 0.036 0.0348
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.2454 0.2509
Schistosoma mansoni hypothetical protein 0.0038 0.0492 0.048
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0428 0.978 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0378 0.8597 0.8595
Brugia malayi Protein kinase domain containing protein 0.0018 0.0013 0.0013
Echinococcus granulosus gamma secretase subunit aph 1 0.0244 0.5394 0.5388
Schistosoma mansoni lamin 0.0033 0.036 0.0348
Schistosoma mansoni hypothetical protein 0.0038 0.0492 0.048
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0378 0.8597 0.8595
Brugia malayi hypothetical protein 0.0043 0.062 0.0634
Schistosoma mansoni hypothetical protein 0.0038 0.0492 0.048
Schistosoma mansoni hypothetical protein 0.0059 0.0987 0.0976
Trypanosoma brucei Aph-1 protein, putative 0.0095 0.1848 0.0979
Schistosoma mansoni hypothetical protein 0.0082 0.1546 0.1535
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0428 0.978 0.9779
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0059 0.0987 1
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0059 0.0987 0.0998
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0428 0.978 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0428 0.978 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0428 0.978 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0038 0.0492 0.0503
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0059 0.0987 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.0428 0.978 1
Leishmania major fk506-binding protein 1-like protein 0.0428 0.978 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0059 0.0987 0.5
Brugia malayi Kringle domain containing protein 0.0018 0.0013 0.0013
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0437 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0059 0.0987 0.1009
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.062 0.0608
Echinococcus multilocularis GPCR, family 2 0.0038 0.0492 0.048
Loa Loa (eye worm) hypothetical protein 0.0082 0.1546 0.1581
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0428 0.978 1
Echinococcus granulosus geminin 0.0205 0.4462 0.4455
Loa Loa (eye worm) TK/ROR protein kinase 0.0018 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0032 0.0346 0.0354
Schistosoma mansoni intermediate filament proteins 0.0033 0.036 0.0348
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0428 0.978 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0059 0.0987 0.5
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0059 0.0987 0.0998
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0059 0.0987 0.5
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0059 0.0987 0.0976
Echinococcus multilocularis lamin dm0 0.0033 0.036 0.0348
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0059 0.0987 0.1009
Schistosoma mansoni hypothetical protein 0.0038 0.0492 0.048
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0437 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0428 0.978 1
Brugia malayi gamma-secretase subunit aph-1 0.0244 0.5394 0.5516
Schistosoma mansoni immunophilin 0.0378 0.8597 0.8595
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.036 0.0369
Schistosoma mansoni hypothetical protein 0.0205 0.4462 0.4455
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0428 0.978 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.2454 0.2509
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.036 0.0369
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0428 0.978 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.062 0.0608
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0428 0.978 1
Schistosoma mansoni fk506 binding protein 0.0059 0.0987 0.0976
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0428 0.978 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3021 0.3089
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0437 1 1
Echinococcus multilocularis geminin 0.0205 0.4462 0.4455
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0059 0.0987 0.0392
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.062 0.0608
Brugia malayi MH2 domain containing protein 0.0144 0.3021 0.3089
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0059 0.0987 0.1009
Brugia malayi Latrophilin receptor protein 2 0.0038 0.0492 0.0503
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative 0.0059 0.0987 0.0998
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0059 0.0987 0.0998
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0068 0.1208 0.1196
Trypanosoma cruzi Aph-1 protein, putative 0.0095 0.1848 0.1879
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0038 0.0492 0.048
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0059 0.0987 1
Schistosoma mansoni gamma-secretase subunit aph-1 0.0244 0.5394 0.5388
Schistosoma mansoni hypothetical protein 0.0043 0.062 0.0608
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0059 0.0987 0.1009
Brugia malayi intermediate filament protein 0.0033 0.036 0.0369
Schistosoma mansoni hypothetical protein 0.0205 0.4462 0.4455
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase, putative 0.0059 0.0987 0.0998
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0059 0.0987 0.1009
Echinococcus multilocularis musashi 0.0033 0.036 0.0348
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0059 0.0987 0.0998
Loa Loa (eye worm) hypothetical protein 0.0038 0.0492 0.0503
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.0492 0.048
Loa Loa (eye worm) intermediate filament protein 0.0033 0.036 0.0369
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0059 0.0987 0.0998
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0059 0.0987 0.0998
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0428 0.978 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0038 0.0492 0.048
Echinococcus multilocularis fk506 binding protein 0.0428 0.978 0.9779
Loa Loa (eye worm) hypothetical protein 0.012 0.2454 0.2509
Loa Loa (eye worm) hypothetical protein 0.0059 0.0987 0.1009
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.2454 0.2509
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0059 0.0987 1
Schistosoma mansoni immunophilin 0.0437 1 1
Echinococcus multilocularis 0.0059 0.0987 0.0976
Loa Loa (eye worm) FKBP5 protein 0.0428 0.978 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0428 0.978 1
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.1546 0.1581
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0059 0.0987 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0428 0.978 1
Echinococcus granulosus FK506 binding protein 2 0.0059 0.0987 0.0976
Echinococcus multilocularis gamma secretase subunit aph 1 0.0244 0.5394 0.5388
Onchocerca volvulus 0.0059 0.0987 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0428 0.978 0.9779
Loa Loa (eye worm) latrophilin receptor protein 2 0.0038 0.0492 0.0503
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0428 0.978 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0059 0.0987 0.1009
Schistosoma mansoni lamin 0.0033 0.036 0.0348
Echinococcus granulosus lamin dm0 0.0033 0.036 0.0348
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3021 0.3089
Trypanosoma cruzi Aph-1 protein, putative 0.0095 0.1848 0.1879
Trichomonas vaginalis fk506-binding protein, putative 0.0428 0.978 1
Trichomonas vaginalis immunophilin, putative 0.0428 0.978 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1095 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 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) 8.9125 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) 10.4179 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 ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 18.3564 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) = 22.3872 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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) = 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 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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