Detailed information for compound 1888228

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.54 | Formula: C21H22N2O5S2
  • H donors: 0 H acceptors: 3 LogP: 2.95 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CN1/C(=N/C(=O)COc2ccccc2)/SC2C1CS(=O)(=O)C2
  • InChi: 1S/C21H22N2O5S2/c1-27-16-9-7-15(8-10-16)11-23-18-13-30(25,26)14-19(18)29-21(23)22-20(24)12-28-17-5-3-2-4-6-17/h2-10,18-19H,11-14H2,1H3/b22-21-
  • InChiKey: AKMAJOSUUWJUBO-DQRAZIAOSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
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 bromodomain containing 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, 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
Loa Loa (eye worm) hypothetical protein 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 japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus bromodomain adjacent to zinc finger domain 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
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
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
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.172 0.675
Toxoplasma gondii histone lysine methyltransferase SET1 0.007 0.2244 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0481 0.1888
Echinococcus granulosus cpg binding protein 0.0039 0.1138 0.4526
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1296 0.5216
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.0176 0.033
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.0176 0.033
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0986 0.3864
Trypanosoma cruzi ISWI complex protein 0.0018 0.0405 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0075 0.2422 0.9508
Loa Loa (eye worm) hypothetical protein 0.0046 0.1401 0.16
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0029 0.0789 0.3003
Plasmodium vivax SET domain protein, putative 0.0037 0.1061 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0252 0.8758 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1797 0.74
Brugia malayi Bromodomain containing protein 0.0046 0.1398 0.1346
Echinococcus multilocularis cpg binding protein 0.0039 0.1138 0.4526
Loa Loa (eye worm) hypothetical protein 0.0085 0.2798 0.3195
Schistosoma mansoni zinc finger protein 0.0018 0.0405 0.159
Brugia malayi Pre-SET motif family protein 0.0037 0.1061 0.0949
Loa Loa (eye worm) hypothetical protein 0.0049 0.1504 0.1717
Brugia malayi Bromodomain containing protein 0.0093 0.3054 0.3293
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0037 0.1061 0.4163
Schistosoma mansoni cpg binding protein 0.0035 0.0985 0.3865
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.172 0.675
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0636 0.0726
Echinococcus granulosus fetal alzheimer antigen falz 0.0029 0.0789 0.3003
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1797 0.7053
Echinococcus multilocularis zinc finger protein 0.0026 0.0661 0.2444
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0481 0.1888
Loa Loa (eye worm) histone methyltransferase 0.0012 0.0176 0.0201
Schistosoma mansoni hypothetical protein 0.0018 0.0405 0.159
Schistosoma mansoni bromodomain containing protein 0.0078 0.2548 1
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0481 0.1661
Trichomonas vaginalis set domain proteins, putative 0.0287 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.172 0.1964
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0481 0.1661
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0037 0.1061 0.4189
Schistosoma mansoni hypothetical protein 0.0025 0.0636 0.2494
Trypanosoma cruzi ISWI complex protein 0.0018 0.0405 0.5
Onchocerca volvulus 0.0037 0.1061 0.0084
Schistosoma mansoni cpg binding protein 0.0039 0.1138 0.4466
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1296 0.5216
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1797 0.74
Brugia malayi CXXC zinc finger family protein 0.0035 0.0985 0.086
Echinococcus granulosus zinc finger protein 0.0026 0.0661 0.2444
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0985 0.1124
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0074 0.2393 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0029 0.0789 0.3096
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.172 0.7063
Brugia malayi PHD-finger family protein 0.0032 0.0891 0.075
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.172 0.675
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1797 0.7053
Brugia malayi Pre-SET motif family protein 0.0252 0.8758 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.172 0.1724
Loa Loa (eye worm) hypothetical protein 0.0053 0.1657 0.1892
Schistosoma mansoni zinc finger protein 0.0026 0.0661 0.2593
Leishmania major hypothetical protein, conserved 0.0018 0.0405 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.001 0.01 0.0393
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0074 0.2393 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.1061 0.4163
Loa Loa (eye worm) hypothetical protein 0.0057 0.1797 0.2052
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0507 0.0579
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.172 0.7063
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.172 0.7063
Trypanosoma brucei ISWI complex protein 0.0018 0.0405 0.5
Schistosoma mansoni cpg binding protein 0.0039 0.1138 0.4466
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.172 0.7063

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 2.2387 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) 2.5119 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) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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) 11.6891 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) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 100 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
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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