Detailed information for compound 1325851

Basic information

Technical information
  • TDR Targets ID: 1325851
  • Name: MLS000850026
  • MW: 495.68 | Formula: C25H25N3O2S3
  • H donors: 0 H acceptors: 3 LogP: 5.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1scc(n1)c1ccc(s1)S(=O)(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
  • InChi: 1S/C25H25N3O2S3/c1-19-26-22(18-31-19)23-12-13-24(32-23)33(29,30)28-16-14-27(15-17-28)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,25H,14-17H2,1H3
  • InChiKey: YFLCNVNLHPKDNW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • SMR000456044
  • Oprea1_495685
  • 1-benzhydryl-4-{[5-(2-methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}piperazine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A 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
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus 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
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
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
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
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
Loa Loa (eye worm) hypothetical protein 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.2203 0.2818
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0176 0.0061
Trypanosoma brucei choline kinase 0.0038 0.0515 1
Trypanosoma cruzi choline ethanolamine kinase, putative 0.0038 0.0515 1
Plasmodium vivax choline kinase, putative 0.0389 0.7819 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0844 0.0931
Loa Loa (eye worm) choline Kinase A 0.0038 0.0515 0.0504
Loa Loa (eye worm) hypothetical protein 0.0085 0.1507 0.1793
Loa Loa (eye worm) hypothetical protein 0.0062 0.1031 0.1174
Loa Loa (eye worm) hypothetical protein 0.0051 0.0792 0.0864
Giardia lamblia Ethanolamine kinase, putative 0.0038 0.0515 0.5
Echinococcus multilocularis ethanolamine kinase 2 0.0038 0.0515 0.0392
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.0792 0.0864
Leishmania major choline kinase 0.0038 0.0515 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0695 0.0738
Toxoplasma gondii histone lysine methyltransferase SET1 0.0069 0.1157 0.0879
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.016 0.0045
Echinococcus granulosus choline:ethanolamine kinase 0.0389 0.7819 0.7791
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.2203 0.2102
Schistosoma mansoni cpg binding protein 0.0035 0.0453 0.0341
Loa Loa (eye worm) hypothetical protein 0.006 0.0983 0.1112
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.0176 0.0049
Brugia malayi CXXC zinc finger family protein 0.0035 0.0453 0.0579
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.025 0.0159
Echinococcus multilocularis protein patched 0.0051 0.0792 0.0673
Brugia malayi Bromodomain containing protein 0.0093 0.1656 0.2117
Trypanosoma cruzi choline kinase 0.0038 0.0515 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0983 0.1258
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.016 0.0033
Onchocerca volvulus 0.0038 0.0515 1
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0175 0.0062
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.0792 0.0673
Schistosoma mansoni hypothetical protein 0.0049 0.0754 0.0646
Echinococcus multilocularis cpg binding protein 0.0039 0.0542 0.0419
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.3264 0.3177
Echinococcus multilocularis protein dispatched 1 0.0058 0.0942 0.0825
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0453 0.0423
Brugia malayi Choline/ethanolamine kinase family protein 0.0038 0.0515 0.0659
Loa Loa (eye worm) hypothetical protein 0.0021 0.0176 0.0062
Loa Loa (eye worm) choline/ethanolamine kinase 0.0038 0.0515 0.0504
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0983 0.1112
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.0176 0.0049
Schistosoma mansoni hypothetical protein 0.0049 0.0754 0.0646
Schistosoma mansoni zinc finger protein 0.0026 0.0264 0.015
Echinococcus granulosus cpg binding protein 0.0039 0.0542 0.0419
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.2203 0.2102
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.016 0.0045
Echinococcus multilocularis choline:ethanolamine kinase 0.0389 0.7819 0.7791
Schistosoma mansoni hypothetical protein 0.0025 0.025 0.0135
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0634 0.0513
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0176 0.0061
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.2203 1
Echinococcus multilocularis zinc finger protein 0.0026 0.0264 0.0138
Schistosoma mansoni cpg binding protein 0.0039 0.0542 0.0431
Schistosoma mansoni hypothetical protein 0.0041 0.0587 0.0477
Echinococcus granulosus Protein patched homolog 1 0.0051 0.0792 0.0673
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.016 0.0033
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0074 0.1272 0.1159
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0029 0.0339 0.0226
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0128 0.0163
Loa Loa (eye worm) hypothetical protein 0.0049 0.0755 0.0815
Brugia malayi Choline/ethanolamine kinase family protein 0.0389 0.7819 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0029 0.0339 0.0214
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1261 0.1159
Plasmodium falciparum choline kinase 0.0389 0.7819 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0029 0.0339 0.0214
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0634 0.0513
Schistosoma mansoni hypothetical protein 0.0049 0.0754 0.0646
Brugia malayi Choline/ethanolamine kinase family protein 0.0038 0.0515 0.0659
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0128 0.0163
Toxoplasma gondii phosphotransferase enzyme family protein 0.0389 0.7819 1
Trypanosoma brucei choline/ethanolamine kinase 0.0038 0.0515 1
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.0792 0.0673
Schistosoma mansoni hypothetical protein 0.0494 1 1
Leishmania major choline/ethanolamine kinase, putative 0.0038 0.0515 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0515 0.0504
Brugia malayi Bromodomain containing protein 0.0046 0.0693 0.0887
Schistosoma mansoni choline kinase 0.0038 0.0515 0.0404
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.3264 0.3177
Loa Loa (eye worm) hypothetical protein 0.0041 0.0587 0.0597
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.2242 0.2151
Brugia malayi CHE-14 protein 0.0051 0.0792 0.1013
Echinococcus granulosus ethanolamine kinase 2 0.0038 0.0515 0.0392
Schistosoma mansoni hypothetical protein 0.0019 0.0128 0.0012
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0983 0.1258
Schistosoma mansoni patched 1 0.0051 0.0792 0.0685
Onchocerca volvulus Putative choline\/ethanolamine kinase 0.0038 0.0515 1
Brugia malayi PHD-finger family protein 0.0032 0.0398 0.0509
Schistosoma mansoni hypothetical protein 0.0019 0.0128 0.0012
Echinococcus granulosus zinc finger protein 0.0026 0.0264 0.0138
Loa Loa (eye worm) choline/ethanolamine kinase 0.0389 0.7819 1
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0792 1
Schistosoma mansoni hypothetical protein 0.0049 0.0754 0.0646
Schistosoma mansoni bromodomain containing protein 0.0078 0.1362 0.126
Schistosoma mansoni hypothetical protein 0.0019 0.0128 0.0012
Schistosoma mansoni choline/ethanolamine kinase 0.0038 0.0515 0.0404
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0074 0.1272 0.1159
Loa Loa (eye worm) hypothetical protein 0.0119 0.2203 0.2698
Schistosoma mansoni cpg binding protein 0.0039 0.0542 0.0431
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0587 0.0751
Schistosoma mansoni choline/ethanolamine kinase 0.0038 0.0515 0.0404
Echinococcus multilocularis expressed conserved protein 0.0112 0.2054 0.1951
Schistosoma mansoni hypothetical protein 0.0019 0.0128 0.0012
Echinococcus granulosus expressed conserved protein 0.0112 0.2054 0.1951

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 56.2341 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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