Detailed information for compound 1286181

Basic information

Technical information
  • TDR Targets ID: 1286181
  • Name: T5313647
  • MW: 424.538 | Formula: C18H24N4O4S2
  • H donors: 1 H acceptors: 4 LogP: 1.73 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)CSc1nccn1C)S(=O)(=O)N1CCCCC1
  • InChi: 1S/C18H24N4O4S2/c1-21-11-8-19-18(21)27-13-17(23)20-15-12-14(6-7-16(15)26-2)28(24,25)22-9-4-3-5-10-22/h6-8,11-12H,3-5,9-10,13H2,1-2H3,(H,20,23)
  • InChiKey: HKALCOGOEHELNE-UHFFFAOYSA-N  

Network

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Synonyms

  • MLS000760199
  • SMR000368619

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 3 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein 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
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Schistosoma japonicum hypothetical protein 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
Brugia malayi 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
Loa Loa (eye worm) hypothetical protein 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
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative 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
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0711 0.2288
Schistosoma mansoni hypothetical protein 0.0018 0.0285 0.0917
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2895 1
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0424 0.0424
Plasmodium vivax hypothetical protein, conserved 0.0035 0.1114 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0035 0.1114 1
Schistosoma mansoni hypothetical protein 0.0035 0.1114 0.3586
Schistosoma mansoni bromodomain containing protein 0.0076 0.3106 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0035 0.1114 0.3846
Loa Loa (eye worm) hypothetical protein 0.0085 0.3543 0.3543
Echinococcus granulosus SWI:SNF matrix associated 0.0035 0.1114 0.3846
Onchocerca volvulus 0.0035 0.1114 0.1114
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1498 0.5173
Echinococcus granulosus zinc finger protein 0.0024 0.0536 0.1852
Schistosoma mansoni brg-1 associated factor 0.0035 0.1114 0.3586
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0388 0.1339
Chlamydia trachomatis SWIB complex protein 0.0035 0.1114 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.0388 0.1339
Loa Loa (eye worm) hypothetical protein 0.0046 0.1641 0.1641
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0598 0.0598
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0388 0.1249
Echinococcus multilocularis SWI:SNF matrix associated 0.0035 0.1114 0.3846
Loa Loa (eye worm) hypothetical protein 0.0021 0.0388 0.0388
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0388 0.1249
Brugia malayi brahma associated protein 60 kDa 0.0035 0.1114 0.1114
Trypanosoma cruzi ISWI complex protein 0.0018 0.0285 1
Chlamydia trachomatis DNA topoisomerase I 0.0035 0.1114 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0035 0.1114 0.3846
Echinococcus multilocularis zinc finger protein 0.0024 0.0536 0.1852
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0035 0.1114 0.1114
Brugia malayi PHD-finger family protein 0.003 0.085 0.085
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2895 1
Trypanosoma cruzi ISWI complex protein 0.0018 0.0285 1
Schistosoma mansoni hypothetical protein 0.0035 0.1114 0.3586
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0711 0.2454
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0035 0.1114 1
Brugia malayi Bromodomain containing protein 0.0046 0.1637 0.1637
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0711 0.2454
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0035 0.1114 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.0388 0.1339
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0035 0.1114 0.3846
Brugia malayi Bromodomain containing protein 0.0091 0.3795 0.3795
Loa Loa (eye worm) hypothetical protein 0.0052 0.1893 0.1893
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0388 0.1249
Leishmania major hypothetical protein, conserved 0.0018 0.0285 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0035 0.1114 0.5
Trypanosoma brucei ISWI complex protein 0.0018 0.0285 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1498 0.5173
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0388 0.1249
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.1114 0.5
Loa Loa (eye worm) brahma associated protein 0.0035 0.1114 0.1114
Schistosoma mansoni hypothetical protein 0.0025 0.0598 0.1926
Brugia malayi brahma associated protein 60 kDa 0.0035 0.1114 0.1114
Loa Loa (eye worm) hypothetical protein 0.0049 0.178 0.178
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0035 0.1114 0.3846
Brugia malayi SWIB/MDM2 domain containing protein 0.0035 0.1114 0.1114
Schistosoma mansoni zinc finger protein 0.0018 0.0285 0.0917
Schistosoma mansoni zinc finger protein 0.0024 0.0536 0.1726
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0035 0.1114 1
Schistosoma mansoni hypothetical protein 0.0035 0.1114 0.3586
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0388 0.1339

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) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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) 70.7946 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
Homo sapiens 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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